methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate

C22H24N6O2 — CID 122648788

IUPACmethyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(N2Cc3cnc(Nc4ccc(C)nc4)nc3N(C)C2)c1
InChIInChI=1S/C22H24N6O2/c1-14-5-7-16(21(29)30-4)9-19(14)28-12-17-10-24-22(26-20(17)27(3)13-28)25-18-8-6-15(2)23-11-18/h5-11H,12-13H2,1-4H3,(H,24,25,26)
InChIKeyNVJWSOKQSUZAAH-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.43
Rot. Bonds4

About methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate

methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate (PubChem CID 122648788) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate
PubChem CID122648788
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Namemethyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate
SMILESCOC(=O)c1ccc(C)c(N2Cc3cnc(Nc4ccc(C)nc4)nc3N(C)C2)c1
InChIInChI=1S/C22H24N6O2/c1-14-5-7-16(21(29)30-4)9-19(14)28-12-17-10-24-22(26-20(17)27(3)13-28)25-18-8-6-15(2)23-11-18/h5-11H,12-13H2,1-4H3,(H,24,25,26)
InChIKeyNVJWSOKQSUZAAH-UHFFFAOYSA-N
XLogP3.43
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[3-[8-cyclopropyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 122640308
methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]quinazolin-6-yl]benzoate
CID 166898902
4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)methyl]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 158459326
4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]benzamide
CID 11238384
1-methyl-3-[2-methyl-5-(6-methyl-1H-benzimidazol-2-yl)phenyl]-7-[(6-methyl-3-pyridinyl)amino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 158528786
(3S)-N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(2-methylpropyl)-2-oxo-5-phenyl-1-propyl-3H-1,4-benzodiazepine-8-carboxamide
CID 167255409
methyl 4-[[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112913902
N-[4-methyl-3-[1-methyl-7-(3-methylanilino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 143371931
2-[3-[2-[(2S)-3-hydroxy-2-methylpropyl]-8-methyl-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]-4-methylphenyl]-1-[3-(trifluoromethyl)phenyl]ethanone
CID 147973543
methyl 5-[[3-(2,6-dimethylphenyl)-1-(4-hydroxybutyl)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-2-(4-methylpiperazin-1-yl)benzoate
CID 170335580
N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 11444179
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate?
The IUPAC name of methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate (CID 122648788) is methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate?
The canonical SMILES for methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate is COC(=O)c1ccc(C)c(N2Cc3cnc(Nc4ccc(C)nc4)nc3N(C)C2)c1.
What is the InChIKey of methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate?
The InChIKey is NVJWSOKQSUZAAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-14-5-7-16(21(29)30-4)9-19(14)28-12-17-10-24-22(26-20(17)27(3)13-28)25-18-8-6-15(2)23-11-18/h5-11H,12-13H2,1-4H3,(H,24,25,26).
What are the key properties of methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate?
methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate has a molecular weight of 404.47 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[8-methyl-2-[(6-methyl-3-pyridinyl)amino]-5,7-dihydropyrimido[4,5-d]pyrimidin-6-yl]benzoate is sourced from PubChem (CID 122648788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).