methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate

C30H25ClN10O4 — CID 159295925

IUPACmethyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ncnc3c(Cl)ncnc23)c1.COC(=O)c1ccc(C)c(Nc2ncnc3cncnc23)c1
InChIInChI=1S/C15H12ClN5O2.C15H13N5O2/c1-8-3-4-9(15(22)23-2)5-10(8)21-14-12-11(17-7-20-14)13(16)19-6-18-12;1-9-3-4-10(15(21)22-2)5-11(9)20-14-13-12(17-8-19-14)6-16-7-18-13/h3-7H,1-2H3,(H,17,20,21);3-8H,1-2H3,(H,17,19,20)
InChIKeyLASIDQNLPGHGEQ-UHFFFAOYSA-N
MW625.05 g/mol
LogP5.17
Rot. Bonds6

About methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate

methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate (PubChem CID 159295925) has the molecular formula C30H25ClN10O4 and a molecular weight of 625.05 g/mol. Its IUPAC name is methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate
PubChem CID159295925
Molecular FormulaC30H25ClN10O4
Molecular Weight625.05 g/mol
Exact Mass624.17
IUPAC Namemethyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(C)c(Nc2ncnc3c(Cl)ncnc23)c1.COC(=O)c1ccc(C)c(Nc2ncnc3cncnc23)c1
InChIInChI=1S/C15H12ClN5O2.C15H13N5O2/c1-8-3-4-9(15(22)23-2)5-10(8)21-14-12-11(17-7-20-14)13(16)19-6-18-12;1-9-3-4-10(15(21)22-2)5-11(9)20-14-13-12(17-8-19-14)6-16-7-18-13/h3-7H,1-2H3,(H,17,20,21);3-8H,1-2H3,(H,17,19,20)
InChIKeyLASIDQNLPGHGEQ-UHFFFAOYSA-N
XLogP5.17
TPSA179.78 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.05
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate with MolForge

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Related Compounds

methyl 3-[(7-chloroquinolin-4-yl)amino]-4-methylbenzoate
CID 172907299
methyl 4-methyl-3-[(2-pyrimidin-5-ylacetyl)amino]benzoate
CID 100676741
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
methyl 4-chloro-3-[(4-methylpyrimidine-5-carbonyl)amino]benzoate
CID 110861800
methyl 4-chloro-3-[[5-(2,4-dimethylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 21011918
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
methyl 3-[(6-fluoropyridine-3-carbonyl)amino]-4-methylbenzoate
CID 63972775
methyl 3-(4-aminoanilino)-4-methylbenzoate
CID 4764130
methyl 3-(methoxycarbonylamino)-4-methylbenzoate
CID 17172948
ethyl 4-[[5-amino-6-(5-chloro-2-methylanilino)pyrimidin-4-yl]amino]benzoate
CID 22547238
methyl 4-methyl-3-(pyridine-4-carbonylamino)benzoate
CID 737265
methyl 3-[(6-fluoroquinolin-4-yl)amino]-4-methylbenzoate
CID 157042958

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate?
The IUPAC name of methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate (CID 159295925) is methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate.
What is the SMILES notation for methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate?
The canonical SMILES for methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate is COC(=O)c1ccc(C)c(Nc2ncnc3c(Cl)ncnc23)c1.COC(=O)c1ccc(C)c(Nc2ncnc3cncnc23)c1.
What is the InChIKey of methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate?
The InChIKey is LASIDQNLPGHGEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O2.C15H13N5O2/c1-8-3-4-9(15(22)23-2)5-10(8)21-14-12-11(17-7-20-14)13(16)19-6-18-12;1-9-3-4-10(15(21)22-2)5-11(9)20-14-13-12(17-8-19-14)6-16-7-18-13/h3-7H,1-2H3,(H,17,20,21);3-8H,1-2H3,(H,17,19,20).
What are the key properties of methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate?
methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate has a molecular weight of 625.05 g/mol, XLogP of 5.17, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chloropyrimido[5,4-d]pyrimidin-8-yl)amino]-4-methylbenzoate;methyl 4-methyl-3-(pyrimido[5,4-d]pyrimidin-4-ylamino)benzoate is sourced from PubChem (CID 159295925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).