1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

C35H37F3N6O3 — CID 146185798

IUPAC1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
InChIInChI=1S/C35H37F3N6O3/c1-22-9-8-10-23(2)31(22)43-21-25-19-39-33(41-32(25)44(34(43)45)29-12-11-28(46-3)18-30(29)47-4)40-27-16-24(15-26(17-27)35(36,37)38)20-42-13-6-5-7-14-42/h8-12,15-19H,5-7,13-14,20-21H2,1-4H3,(H,39,40,41)
InChIKeySIVJLZBGFNNYMB-UHFFFAOYSA-N
MW646.71 g/mol
LogP8.14
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 146185798) has the molecular formula C35H37F3N6O3 and a molecular weight of 646.71 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID146185798
Molecular FormulaC35H37F3N6O3
Molecular Weight646.71 g/mol
Exact Mass646.29
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
InChIInChI=1S/C35H37F3N6O3/c1-22-9-8-10-23(2)31(22)43-21-25-19-39-33(41-32(25)44(34(43)45)29-12-11-28(46-3)18-30(29)47-4)40-27-16-24(15-26(17-27)35(36,37)38)20-42-13-6-5-7-14-42/h8-12,15-19H,5-7,13-14,20-21H2,1-4H3,(H,39,40,41)
InChIKeySIVJLZBGFNNYMB-UHFFFAOYSA-N
XLogP8.14
TPSA83.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 58.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge

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Related Compounds

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-(3-methoxy-4-morpholin-4-ylanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159353325
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 161236233
1-(2,4-dimethoxyphenyl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(3-morpholin-4-ylpropyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 161383462
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-morpholin-4-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 157162806
7-(4-amino-2-methoxyanilino)-1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[3-(4-methylpiperazin-1-yl)-5-piperidin-1-ylphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;N-ethyl-N-methylethanamine
CID 161147097
1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 160974739
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylcyclohexa-1,5-dien-3-yn-1-yl)-7-[3,5-dimethyl-4-(2-morpholin-4-ylethoxy)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 166967649
3-(2-chloro-6-methylphenyl)-1-(2,4-dimethoxyphenyl)-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158675390
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-[(4-methylpiperazin-1-yl)methyl]-2-propan-2-yloxyphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[[4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 159062361
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-ethylpiperazin-1-yl)-2-methoxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)-2-propan-2-yloxyanilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 165042474
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
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3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155055142

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 146185798) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCCCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1.
What is the InChIKey of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is SIVJLZBGFNNYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37F3N6O3/c1-22-9-8-10-23(2)31(22)43-21-25-19-39-33(41-32(25)44(34(43)45)29-12-11-28(46-3)18-30(29)47-4)40-27-16-24(15-26(17-27)35(36,37)38)20-42-13-6-5-7-14-42/h8-12,15-19H,5-7,13-14,20-21H2,1-4H3,(H,39,40,41).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 646.71 g/mol, XLogP of 8.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(piperidin-1-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 146185798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).