4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine

C18H16ClF2N5O2 — CID 19153374

IUPAC4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccc(F)cc3F)c2N)cc1Cl
InChIInChI=1S/C18H16ClF2N5O2/c1-27-14-7-15(28-2)13(6-10(14)19)26-18-16(22)17(23-8-24-18)25-12-4-3-9(20)5-11(12)21/h3-8H,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyIPFBDXTUWYXAHZ-UHFFFAOYSA-N
MW407.81 g/mol
LogP4.49
Rot. Bonds6

About 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 19153374) has the molecular formula C18H16ClF2N5O2 and a molecular weight of 407.81 g/mol. Its IUPAC name is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
PubChem CID19153374
Molecular FormulaC18H16ClF2N5O2
Molecular Weight407.81 g/mol
Exact Mass407.10
IUPAC Name4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(Nc3ccc(F)cc3F)c2N)cc1Cl
InChIInChI=1S/C18H16ClF2N5O2/c1-27-14-7-15(28-2)13(6-10(14)19)26-18-16(22)17(23-8-24-18)25-12-4-3-9(20)5-11(12)21/h3-8H,22H2,1-2H3,(H2,23,24,25,26)
InChIKeyIPFBDXTUWYXAHZ-UHFFFAOYSA-N
XLogP4.49
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.81
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
6-N-(3-chloro-2-methylphenyl)-4-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 22545479
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148297
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149250
4-N-(4-bromo-2-fluorophenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19152924
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19145756
4-N-(2,4-difluorophenyl)-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19152519
6-chloro-N-(4-fluoro-2-methoxyphenyl)-5-methylpyrimidin-4-amine
CID 63728648
4-N-(2,5-difluorophenyl)-6-N-(2,5-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19142786
6-(azepan-1-yl)-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5-diamine
CID 19137931

Frequently Asked Questions

What is the IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine (CID 19153374) is 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine is COc1cc(OC)c(Nc2ncnc(Nc3ccc(F)cc3F)c2N)cc1Cl.
What is the InChIKey of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is IPFBDXTUWYXAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF2N5O2/c1-27-14-7-15(28-2)13(6-10(14)19)26-18-16(22)17(23-8-24-18)25-12-4-3-9(20)5-11(12)21/h3-8H,22H2,1-2H3,(H2,23,24,25,26).
What are the key properties of 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine?
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 407.81 g/mol, XLogP of 4.49, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19153374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).