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

C36H40N6O5 — CID 166967649

IUPAC1-(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
SMILESCOc1ccc(N2C(=O)N(c3c(C)c#ccc3C)Cc3cnc(Nc4cc(C)c(OCCN5CCOCC5)c(C)c4)nc32)c(OC)c1
InChIInChI=1S/C36H40N6O5/c1-23-8-7-9-24(2)32(23)41-22-27-21-37-35(39-34(27)42(36(41)43)30-11-10-29(44-5)20-31(30)45-6)38-28-18-25(3)33(26(4)19-28)47-17-14-40-12-15-46-16-13-40/h8,10-11,18-21H,12-17,22H2,1-6H3,(H,37,38,39)
InChIKeyCXFNZRYDYMLFTI-UHFFFAOYSA-N
MW636.75 g/mol
LogP6.06
Rot. Bonds10

About 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

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 (PubChem CID 166967649) has the molecular formula C36H40N6O5 and a molecular weight of 636.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID166967649
Molecular FormulaC36H40N6O5
Molecular Weight636.75 g/mol
Exact Mass636.31
IUPAC Name1-(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
SMILESCOc1ccc(N2C(=O)N(c3c(C)c#ccc3C)Cc3cnc(Nc4cc(C)c(OCCN5CCOCC5)c(C)c4)nc32)c(OC)c1
InChIInChI=1S/C36H40N6O5/c1-23-8-7-9-24(2)32(23)41-22-27-21-37-35(39-34(27)42(36(41)43)30-11-10-29(44-5)20-31(30)45-6)38-28-18-25(3)33(26(4)19-28)47-17-14-40-12-15-46-16-13-40/h8,10-11,18-21H,12-17,22H2,1-6H3,(H,37,38,39)
InChIKeyCXFNZRYDYMLFTI-UHFFFAOYSA-N
XLogP6.06
TPSA101.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.75
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(N2C(=O)N(c3c(C)c#ccc3C)Cc3cnc(Nc4cc(C)c(OCCN5CCOCC5)c(C)c4)nc32)c(OC)c1.
What is the InChIKey of 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?
The InChIKey is CXFNZRYDYMLFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O5/c1-23-8-7-9-24(2)32(23)41-22-27-21-37-35(39-34(27)42(36(41)43)30-11-10-29(44-5)20-31(30)45-6)38-28-18-25(3)33(26(4)19-28)47-17-14-40-12-15-46-16-13-40/h8,10-11,18-21H,12-17,22H2,1-6H3,(H,37,38,39).
What are the key properties of 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?
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 has a molecular weight of 636.75 g/mol, XLogP of 6.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166967649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).