6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine

C13H13Cl2FN4O — CID 59126930

IUPAC6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
SMILESCOc1c(Cl)ccc(-c2nc(N)c(N(C)C)c(Cl)n2)c1F
InChIInChI=1S/C13H13Cl2FN4O/c1-20(2)9-11(15)18-13(19-12(9)17)6-4-5-7(14)10(21-3)8(6)16/h4-5H,1-3H3,(H2,17,18,19)
InChIKeyDWJPNVVPTPDQRY-UHFFFAOYSA-N
MW331.18 g/mol
LogP3.25
Rot. Bonds3

About 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine

6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine (PubChem CID 59126930) has the molecular formula C13H13Cl2FN4O and a molecular weight of 331.18 g/mol. Its IUPAC name is 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
PubChem CID59126930
Molecular FormulaC13H13Cl2FN4O
Molecular Weight331.18 g/mol
Exact Mass330.05
IUPAC Name6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine
SMILESCOc1c(Cl)ccc(-c2nc(N)c(N(C)C)c(Cl)n2)c1F
InChIInChI=1S/C13H13Cl2FN4O/c1-20(2)9-11(15)18-13(19-12(9)17)6-4-5-7(14)10(21-3)8(6)16/h4-5H,1-3H3,(H2,17,18,19)
InChIKeyDWJPNVVPTPDQRY-UHFFFAOYSA-N
XLogP3.25
TPSA64.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.18
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-chloro-4-(4-chloro-2-fluoro-3-methoxyphenyl)-3-fluoro-2-methoxybenzene
CID 122700549
5,6-dichloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 86664731
methyl 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 59432116
methyl 6-amino-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-(1-fluoroethenyl)pyrimidine-4-carboxylate
CID 59432106
2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5,6-bis(ethenyl)pyrimidin-4-amine
CID 91109634
6-amino-5-(2-bromoethenyl)-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylic acid
CID 173053858
methyl 5-acetyl-6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]pyrimidine-4-carboxylate
CID 66778876
methyl 6-amino-2-[4-chloro-3-(dimethylamino)-2-fluorophenyl]-5-cyclopropylpyrimidine-4-carboxylate
CID 66778465
(4-acetyloxyphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267550
(4-chloro-2-methylphenyl)methyl 6-amino-5-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146267426
4,6-dichloro-5-fluoro-2-(2,3,4-trimethoxyphenyl)pyrimidine
CID 80550935
[(E)-1-phenylethylideneamino] 6-amino-5-bromo-2-(4-chloro-2-fluoro-3-methoxyphenyl)pyrimidine-4-carboxylate
CID 146293256

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine?
The IUPAC name of 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine (CID 59126930) is 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine.
What is the SMILES notation for 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine?
The canonical SMILES for 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine is COc1c(Cl)ccc(-c2nc(N)c(N(C)C)c(Cl)n2)c1F.
What is the InChIKey of 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine?
The InChIKey is DWJPNVVPTPDQRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2FN4O/c1-20(2)9-11(15)18-13(19-12(9)17)6-4-5-7(14)10(21-3)8(6)16/h4-5H,1-3H3,(H2,17,18,19).
What are the key properties of 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine?
6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine has a molecular weight of 331.18 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4-chloro-2-fluoro-3-methoxyphenyl)-5-N,5-N-dimethylpyrimidine-4,5-diamine is sourced from PubChem (CID 59126930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).