7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

C21H21N5O3 — CID 163679428

IUPAC7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C21H21N5O3/c1-25-19-14(13-26(21(25)27)16-6-10-18(29-3)11-7-16)12-22-20(24-19)23-15-4-8-17(28-2)9-5-15/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeyJJNYACNEGZNQEC-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.81
Rot. Bonds5

About 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one

7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 163679428) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

Compound Name7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
PubChem CID163679428
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
SMILESCOc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2ccc(OC)cc2)C3)cc1
InChIInChI=1S/C21H21N5O3/c1-25-19-14(13-26(21(25)27)16-6-10-18(29-3)11-7-16)12-22-20(24-19)23-15-4-8-17(28-2)9-5-15/h4-12H,13H2,1-3H3,(H,22,23,24)
InChIKeyJJNYACNEGZNQEC-UHFFFAOYSA-N
XLogP3.81
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

7-[4-[tert-butyl(dimethyl)silyl]oxyanilino]-3-(4-methoxyphenyl)-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 10370399
7-(3,4-dimethoxyanilino)-1-(4-hydroxycyclohexyl)-3-(4-methoxyphenyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11283519
3-(2-fluoro-4-methoxyphenyl)-1-[(2S)-1-hydroxypropan-2-yl]-7-(4-methoxyanilino)-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 11339970
lithium;carbanide;N,N-dimethylethanamine;N-[4-methoxy-3-[[3-(4-methoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzene-6-id-1-yl]prop-2-enamide
CID 171500369
3-(2-ethyl-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 155055142
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-morpholin-4-ylphenyl]prop-2-enamide
CID 90436906
3-(3,5-dimethoxyphenyl)-1-methyl-7-[5-(1-methylpyrazol-4-yl)-2-(2-oxobut-3-enyl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one
CID 149118943
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-4-(1-methylpyrazol-4-yl)phenyl]prop-2-enamide
CID 86267323
6-(4-methoxyphenyl)-N,8-diphenyl-6,7-dihydro-5H-pyrido[2,3-d]pyrimidin-2-amine
CID 141091147
8-cyclopentyl-2-(4-methoxyanilino)-5-methyl-7H-pteridin-6-one
CID 162677091
N-[(3E,5E)-5-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]hepta-1,3,5-trien-4-yl]ethenesulfonamide
CID 166958395
N-[2-[[3-(3,5-dimethoxyphenyl)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]-5-(1,3-thiazol-2-yl)phenyl]prop-2-enamide
CID 86267325

Frequently Asked Questions

What is the IUPAC name of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 163679428) is 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(Nc2ncc3c(n2)N(C)C(=O)N(c2ccc(OC)cc2)C3)cc1.
What is the InChIKey of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is JJNYACNEGZNQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-25-19-14(13-26(21(25)27)16-6-10-18(29-3)11-7-16)12-22-20(24-19)23-15-4-8-17(28-2)9-5-15/h4-12H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one?
7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 391.43 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-methoxyanilino)-3-(4-methoxyphenyl)-1-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 163679428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).