8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C25H27F3N6O3 — CID 142419470

IUPAC8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCCNCc1ccc(Nc2ncc3c(n2)N(c2ccc(OC)cc2OC)C(=O)NC3)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O3/c1-4-9-29-12-15-5-6-17(10-19(15)25(26,27)28)32-23-30-13-16-14-31-24(35)34(22(16)33-23)20-8-7-18(36-2)11-21(20)37-3/h5-8,10-11,13,29H,4,9,12,14H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyCYCMHZPHPXHFFA-UHFFFAOYSA-N
MW516.52 g/mol
LogP5.12
Rot. Bonds9

About 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 142419470) has the molecular formula C25H27F3N6O3 and a molecular weight of 516.52 g/mol. Its IUPAC name is 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
PubChem CID142419470
Molecular FormulaC25H27F3N6O3
Molecular Weight516.52 g/mol
Exact Mass516.21
IUPAC Name8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
SMILESCCCNCc1ccc(Nc2ncc3c(n2)N(c2ccc(OC)cc2OC)C(=O)NC3)cc1C(F)(F)F
InChIInChI=1S/C25H27F3N6O3/c1-4-9-29-12-15-5-6-17(10-19(15)25(26,27)28)32-23-30-13-16-14-31-24(35)34(22(16)33-23)20-8-7-18(36-2)11-21(20)37-3/h5-8,10-11,13,29H,4,9,12,14H2,1-3H3,(H,31,35)(H,30,32,33)
InChIKeyCYCMHZPHPXHFFA-UHFFFAOYSA-N
XLogP5.12
TPSA100.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.52
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The IUPAC name of 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 142419470) is 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The canonical SMILES for 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CCCNCc1ccc(Nc2ncc3c(n2)N(c2ccc(OC)cc2OC)C(=O)NC3)cc1C(F)(F)F.
What is the InChIKey of 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
The InChIKey is CYCMHZPHPXHFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3/c1-4-9-29-12-15-5-6-17(10-19(15)25(26,27)28)32-23-30-13-16-14-31-24(35)34(22(16)33-23)20-8-7-18(36-2)11-21(20)37-3/h5-8,10-11,13,29H,4,9,12,14H2,1-3H3,(H,31,35)(H,30,32,33).
What are the key properties of 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?
8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 516.52 g/mol, XLogP of 5.12, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-dimethoxyphenyl)-2-[4-(propylaminomethyl)-3-(trifluoromethyl)anilino]-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 142419470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).