2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine

C46H57Cl3N12O8 — CID 159072223

IUPAC2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2cnc(Cl)nc2NC2CCOCC2)c(OC)c1.COc1ccc(Cn2c(=O)n(C3CCOCC3)c3nc(Cl)ncc32)c(OC)c1.Nc1cnc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C19H21ClN4O4.C18H23ClN4O3.C9H13ClN4O/c1-26-14-4-3-12(16(9-14)27-2)11-23-15-10-21-18(20)22-17(15)24(19(23)25)13-5-7-28-8-6-13;1-24-14-4-3-12(16(9-14)25-2)10-20-15-11-21-18(19)23-17(15)22-13-5-7-26-8-6-13;10-9-12-5-7(11)8(14-9)13-6-1-3-15-4-2-6/h3-4,9-10,13H,5-8,11H2,1-2H3;3-4,9,11,13,20H,5-8,10H2,1-2H3,(H,21,22,23);5-6H,1-4,11H2,(H,12,13,14)
InChIKeyJZUMISJOHCSARX-UHFFFAOYSA-N
MW1012.40 g/mol
LogP7.32
Rot. Bonds14

About 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine

2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine (PubChem CID 159072223) has the molecular formula C46H57Cl3N12O8 and a molecular weight of 1012.40 g/mol. Its IUPAC name is 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine
PubChem CID159072223
Molecular FormulaC46H57Cl3N12O8
Molecular Weight1012.40 g/mol
Exact Mass1010.35
IUPAC Name2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine
SMILESCOc1ccc(CNc2cnc(Cl)nc2NC2CCOCC2)c(OC)c1.COc1ccc(Cn2c(=O)n(C3CCOCC3)c3nc(Cl)ncc32)c(OC)c1.Nc1cnc(Cl)nc1NC1CCOCC1
InChIInChI=1S/C19H21ClN4O4.C18H23ClN4O3.C9H13ClN4O/c1-26-14-4-3-12(16(9-14)27-2)11-23-15-10-21-18(20)22-17(15)24(19(23)25)13-5-7-28-8-6-13;1-24-14-4-3-12(16(9-14)25-2)10-20-15-11-21-18(19)23-17(15)22-13-5-7-26-8-6-13;10-9-12-5-7(11)8(14-9)13-6-1-3-15-4-2-6/h3-4,9-10,13H,5-8,11H2,1-2H3;3-4,9,11,13,20H,5-8,10H2,1-2H3,(H,21,22,23);5-6H,1-4,11H2,(H,12,13,14)
InChIKeyJZUMISJOHCSARX-UHFFFAOYSA-N
XLogP7.32
TPSA230.99 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001012.40
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Analyze 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine with MolForge

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Related Compounds

2-[2-chloro-9-(oxan-4-yl)-8-oxopurin-7-yl]acetonitrile
CID 162680307
3-bromo-N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,3-c]pyridin-4-amine
CID 163207711
5-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,5-c]quinolin-4-one
CID 86686362
N-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)-3-trimethylstannylpyrazolo[3,4-d]pyrimidin-4-amine
CID 171091093
7-bromo-5-[(2,4-dimethoxyphenyl)methyl]-1-(oxan-4-yl)pyrazolo[4,5-c]quinolin-4-one
CID 86686359
2-amino-9-[(2,6-difluorophenyl)methyl]-7H-purin-8-one;2-chloro-N-[(2,6-difluorophenyl)methyl]-5-nitropyrimidin-4-amine;deuterio(iodo)methane;dichloromethane;2,4-dichloro-5-nitropyrimidine;(2,6-difluorophenyl)methanamine;9-[(2,6-difluorophenyl)methyl]-2-[(2,4-dimethoxyphenyl)methylamino]-7H-purin-8-one;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]-5-nitropyrimidine-2,4-diamine;4-N-[(2,6-difluorophenyl)methyl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrimidine-2,4,5-triamine;(2,4-dimethoxyphenyl)methanamine;methane;oxolane
CID 159160119
6-chloro-2-N-[(2,4-dimethoxyphenyl)methyl]pyridine-2,3,4-triamine
CID 154666347
3-[7-[(3-methoxyphenyl)methyl]-9-(oxan-4-yl)-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
CID 59726921
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
methyl 3-[2-chloro-6-[(2,4-dimethoxyphenyl)methylamino]purin-9-yl]cyclohexane-1-carboxylate
CID 164764068
9-(3-aminophenyl)-2-(cyclopropylamino)-7-[(2-methoxyphenyl)methyl]purin-8-one
CID 89372238
1-cyclohexyl-6-[(2,4-dimethoxyphenyl)methylamino]-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136969944

Frequently Asked Questions

What is the IUPAC name of 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine?
The IUPAC name of 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine (CID 159072223) is 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine.
What is the SMILES notation for 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine?
The canonical SMILES for 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine is COc1ccc(CNc2cnc(Cl)nc2NC2CCOCC2)c(OC)c1.COc1ccc(Cn2c(=O)n(C3CCOCC3)c3nc(Cl)ncc32)c(OC)c1.Nc1cnc(Cl)nc1NC1CCOCC1.
What is the InChIKey of 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine?
The InChIKey is JZUMISJOHCSARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O4.C18H23ClN4O3.C9H13ClN4O/c1-26-14-4-3-12(16(9-14)27-2)11-23-15-10-21-18(20)22-17(15)24(19(23)25)13-5-7-28-8-6-13;1-24-14-4-3-12(16(9-14)25-2)10-20-15-11-21-18(19)23-17(15)22-13-5-7-26-8-6-13;10-9-12-5-7(11)8(14-9)13-6-1-3-15-4-2-6/h3-4,9-10,13H,5-8,11H2,1-2H3;3-4,9,11,13,20H,5-8,10H2,1-2H3,(H,21,22,23);5-6H,1-4,11H2,(H,12,13,14).
What are the key properties of 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine?
2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine has a molecular weight of 1012.40 g/mol, XLogP of 7.32, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-7-[(2,4-dimethoxyphenyl)methyl]-9-(oxan-4-yl)purin-8-one;2-chloro-5-N-[(2,4-dimethoxyphenyl)methyl]-4-N-(oxan-4-yl)pyrimidine-4,5-diamine;2-chloro-4-N-(oxan-4-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 159072223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).