6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine

C20H22ClN5O2 — CID 19145756

IUPAC6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(NC(C)c3ccccc3)c2N)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-12(13-7-5-4-6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h4-12H,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyKFRFGTKQLSPMCX-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.65
Rot. Bonds7

About 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine

6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine (PubChem CID 19145756) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
PubChem CID19145756
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
SMILESCOc1cc(OC)c(Nc2ncnc(NC(C)c3ccccc3)c2N)cc1Cl
InChIInChI=1S/C20H22ClN5O2/c1-12(13-7-5-4-6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h4-12H,22H2,1-3H3,(H2,23,24,25,26)
InChIKeyKFRFGTKQLSPMCX-UHFFFAOYSA-N
XLogP4.65
TPSA94.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

6-N-(2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19142840
6-N-(5-chloro-2-methylphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 22547233
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-(5-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22547319
6-N-(2,5-difluorophenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19145768
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(2,4-difluorophenyl)pyrimidine-4,5,6-triamine
CID 19153374
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-ethoxypyrimidine-4,5-diamine
CID 19152445
6-N-(2,3-dimethylphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine
CID 19143141
6-hydrazinyl-4-N-(1-phenylethyl)pyrimidine-4,5-diamine
CID 19145712
4-N-(5-chloro-2,4-dimethoxyphenyl)-6-N-(4-ethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19149250
7-methoxy-4-N-(1-phenylethyl)quinazoline-4,6-diamine
CID 22269913
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine (CID 19145756) is 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine is COc1cc(OC)c(Nc2ncnc(NC(C)c3ccccc3)c2N)cc1Cl.
What is the InChIKey of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
The InChIKey is KFRFGTKQLSPMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(13-7-5-4-6-8-13)25-19-18(22)20(24-11-23-19)26-15-9-14(21)16(27-2)10-17(15)28-3/h4-12H,22H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine?
6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine has a molecular weight of 399.88 g/mol, XLogP of 4.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-chloro-2,4-dimethoxyphenyl)-4-N-(1-phenylethyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19145756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).