6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine

C21H19ClN6 — CID 19150610

IUPAC6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2c(Nc3ncnc(NCc4ccc(Cl)cc4)c3N)cccc2n1
InChIInChI=1S/C21H19ClN6/c1-13-5-10-16-17(27-13)3-2-4-18(16)28-21-19(23)20(25-12-26-21)24-11-14-6-8-15(22)9-7-14/h2-10,12H,11,23H2,1H3,(H2,24,25,26,28)
InChIKeyXMEOPRRLJLFTAL-UHFFFAOYSA-N
MW390.88 g/mol
LogP4.92
Rot. Bonds5

About 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine

6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine (PubChem CID 19150610) has the molecular formula C21H19ClN6 and a molecular weight of 390.88 g/mol. Its IUPAC name is 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
PubChem CID19150610
Molecular FormulaC21H19ClN6
Molecular Weight390.88 g/mol
Exact Mass390.14
IUPAC Name6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
SMILESCc1ccc2c(Nc3ncnc(NCc4ccc(Cl)cc4)c3N)cccc2n1
InChIInChI=1S/C21H19ClN6/c1-13-5-10-16-17(27-13)3-2-4-18(16)28-21-19(23)20(25-12-26-21)24-11-14-6-8-15(22)9-7-14/h2-10,12H,11,23H2,1H3,(H2,24,25,26,28)
InChIKeyXMEOPRRLJLFTAL-UHFFFAOYSA-N
XLogP4.92
TPSA88.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-N-[(4-fluorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19153840
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-8-yl)pyrimidine-4,5,6-triamine
CID 19144907
6-chloro-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5-diamine
CID 23477635
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 19137237
6-N-[2-(3,4-dimethoxyphenyl)ethyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine
CID 22541782
4-N-(5-chloro-2-methylphenyl)-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 22547277
6-N-benzyl-4-N-(2,3-dimethylphenyl)pyrimidine-4,5,6-triamine
CID 19136168
4-N-(3-chloro-2-methylphenyl)-6-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 22545421
6-N-benzyl-4-N-(6-methyl-2-pyridinyl)pyrimidine-4,5,6-triamine
CID 22542276
3-[[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]-(2-cyanoethyl)amino]propanenitrile
CID 19141561
N'-[5-amino-6-[(2-methylquinolin-5-yl)amino]pyrimidin-4-yl]benzohydrazide
CID 19150697

Frequently Asked Questions

What is the IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine (CID 19150610) is 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine is Cc1ccc2c(Nc3ncnc(NCc4ccc(Cl)cc4)c3N)cccc2n1.
What is the InChIKey of 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine?
The InChIKey is XMEOPRRLJLFTAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6/c1-13-5-10-16-17(27-13)3-2-4-18(16)28-21-19(23)20(25-12-26-21)24-11-14-6-8-15(22)9-7-14/h2-10,12H,11,23H2,1H3,(H2,24,25,26,28).
What are the key properties of 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine?
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine has a molecular weight of 390.88 g/mol, XLogP of 4.92, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 19150610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).