6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine

C20H22ClN5 — CID 22540062

IUPAC6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2N)cc1
InChIInChI=1S/C20H22ClN5/c1-2-3-5-14-8-10-16(11-9-14)25-19-18(22)20(24-13-23-19)26-17-7-4-6-15(21)12-17/h4,6-13H,2-3,5,22H2,1H3,(H2,23,24,25,26)
InChIKeyVHACTCUQDSMPJN-UHFFFAOYSA-N
MW367.88 g/mol
LogP5.54
Rot. Bonds7

About 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine

6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 22540062) has the molecular formula C20H22ClN5 and a molecular weight of 367.88 g/mol. Its IUPAC name is 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
PubChem CID22540062
Molecular FormulaC20H22ClN5
Molecular Weight367.88 g/mol
Exact Mass367.16
IUPAC Name6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2N)cc1
InChIInChI=1S/C20H22ClN5/c1-2-3-5-14-8-10-16(11-9-14)25-19-18(22)20(24-13-23-19)26-17-7-4-6-15(21)12-17/h4,6-13H,2-3,5,22H2,1H3,(H2,23,24,25,26)
InChIKeyVHACTCUQDSMPJN-UHFFFAOYSA-N
XLogP5.54
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.88
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
4-N-(3-chlorophenyl)-6-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148233
6-N-(4-butylphenyl)-4-N-(2-fluorophenyl)pyrimidine-4,5,6-triamine
CID 22540036
4-N-(4-butylphenyl)-5-methylpyrimidine-4,6-diamine
CID 80780181
6-N-(4-butylphenyl)-4-N-[4-(trifluoromethoxy)phenyl]pyrimidine-4,5,6-triamine
CID 22540135
N-(3-chlorophenyl)-6-ethylquinazolin-4-amine
CID 21002612
6-N-(4-chlorophenyl)-4-N-(3-methylphenyl)pyrimidine-4,5,6-triamine
CID 19148236
N'-[5-amino-6-(4-butylanilino)pyrimidin-4-yl]-2-phenylacetohydrazide
CID 22540106
6-N-(4-butylphenyl)-4-N-(4-methyl-1,3-benzothiazol-2-yl)pyrimidine-4,5,6-triamine
CID 22540078
4-N-(3-bromophenyl)-6-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544393
6-N-(4-butylphenyl)-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5,6-triamine
CID 22540147

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine (CID 22540062) is 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine is CCCCc1ccc(Nc2ncnc(Nc3cccc(Cl)c3)c2N)cc1.
What is the InChIKey of 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is VHACTCUQDSMPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5/c1-2-3-5-14-8-10-16(11-9-14)25-19-18(22)20(24-13-23-19)26-17-7-4-6-15(21)12-17/h4,6-13H,2-3,5,22H2,1H3,(H2,23,24,25,26).
What are the key properties of 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine?
6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 367.88 g/mol, XLogP of 5.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-butylphenyl)-4-N-(3-chlorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22540062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).