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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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).