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

C34H35F3N6O4 — CID 145438700

IUPAC1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
InChIInChI=1S/C34H35F3N6O4/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40)
InChIKeyWHEAPCNCAFAVFK-UHFFFAOYSA-N
MW648.69 g/mol
LogP6.98
Rot. Bonds8

About 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-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 (PubChem CID 145438700) has the molecular formula C34H35F3N6O4 and a molecular weight of 648.69 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID145438700
Molecular FormulaC34H35F3N6O4
Molecular Weight648.69 g/mol
Exact Mass648.27
IUPAC Name1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)cc(C(F)(F)F)c4)nc32)c(OC)c1
InChIInChI=1S/C34H35F3N6O4/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40)
InChIKeyWHEAPCNCAFAVFK-UHFFFAOYSA-N
XLogP6.98
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438700) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-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-(morpholin-4-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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4cc(CN5CCOCC5)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-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is WHEAPCNCAFAVFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35F3N6O4/c1-21-6-5-7-22(2)30(21)42-20-24-18-38-32(40-31(24)43(33(42)44)28-9-8-27(45-3)17-29(28)46-4)39-26-15-23(14-25(16-26)34(35,36)37)19-41-10-12-47-13-11-41/h5-9,14-18H,10-13,19-20H2,1-4H3,(H,38,39,40).
What are the key properties of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-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 has a molecular weight of 648.69 g/mol, XLogP of 6.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).