4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one

C17H17ClN4O2 — CID 134427795

IUPAC4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C3CC3)C(=O)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C17H17ClN4O2/c1-24-13-6-2-11(3-7-13)8-21-10-22(12-4-5-12)17(23)14-15(18)19-9-20-16(14)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyWDNOZPWPBPCCNR-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.72
Rot. Bonds4

About 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one

4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one (PubChem CID 134427795) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
PubChem CID134427795
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one
SMILESCOc1ccc(CN2CN(C3CC3)C(=O)c3c(Cl)ncnc32)cc1
InChIInChI=1S/C17H17ClN4O2/c1-24-13-6-2-11(3-7-13)8-21-10-22(12-4-5-12)17(23)14-15(18)19-9-20-16(14)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3
InChIKeyWDNOZPWPBPCCNR-UHFFFAOYSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-bromo-4-chloro-2-[(4-methoxyphenyl)methyl]-1H-pyrrolo[3,4-c]pyridin-3-one
CID 177261613
(5R)-4-chloro-8-[(4-methoxyphenyl)methyl]-5-(trifluoromethyl)-5,6-dihydropyrido[2,3-d]pyrimidin-7-one
CID 178042811
4-[(2S)-2-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862232
4-[(2S)-2-[5-chloro-3-(3-fluorophenyl)-4-oxoquinazolin-2-yl]pyrrolidin-1-yl]-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one
CID 140862233
4-chloro-8-[(4-methoxyphenyl)methyl]-6-methyl-7H-pyrimido[4,5-d]pyrimidin-5-one;8-[(4-methoxyphenyl)methyl]-6-methyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7H-pyrimido[4,5-d]pyrimidin-5-one;6-methyl-4-[1-(2-phenylquinolin-3-yl)ethylamino]-7,8-dihydropyrimido[4,5-d]pyrimidin-5-one;1-(2-phenylquinolin-3-yl)ethanamine
CID 158902962
6-chloro-8-cyclopentyl-9-[(4-methoxyphenyl)methyl]purine
CID 139327350
3,10,17,24-tetrakis[(4-methoxyphenyl)methyl]-3,10,17,24-tetrazapentacyclo[24.2.2.25,8.212,15.219,22]hexatriaconta-1(29),5,7,12,14,19(32),20,22(31),26(30),27,33,35-dodecaene-2,9,16,23-tetrone
CID 132575390
2-chloro-6-[(4-methoxyphenyl)methyl]-4-methyl-7H-pyrrolo[3,4-b]pyridin-5-one
CID 129071703
1-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]-3-[(4-methylphenyl)methyl]imidazolidin-2-one
CID 53083165
(15S,18S)-4-[(4-methoxyphenyl)methyl]-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,6,8,10,12,20,22,24,26-nonaen-3-one
CID 173497095
2-chloro-8-[(4-methoxyphenyl)methyl]-5,7-dihydropteridin-6-one
CID 175229386
1-[(4-methoxyphenyl)methyl]-4-(6-methoxypyrimidin-4-yl)piperazin-2-one
CID 39834353

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The IUPAC name of 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one (CID 134427795) is 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one.
What is the SMILES notation for 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The canonical SMILES for 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one is COc1ccc(CN2CN(C3CC3)C(=O)c3c(Cl)ncnc32)cc1.
What is the InChIKey of 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one?
The InChIKey is WDNOZPWPBPCCNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c1-24-13-6-2-11(3-7-13)8-21-10-22(12-4-5-12)17(23)14-15(18)19-9-20-16(14)21/h2-3,6-7,9,12H,4-5,8,10H2,1H3.
What are the key properties of 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one?
4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one has a molecular weight of 344.80 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-cyclopropyl-8-[(4-methoxyphenyl)methyl]-7H-pyrimido[4,5-d]pyrimidin-5-one is sourced from PubChem (CID 134427795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).