6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine

C14H17ClN4 — CID 53345189

IUPAC6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-2-3-4-11-12(13(16)19-14(17)18-11)9-5-7-10(15)8-6-9/h5-8H,2-4H2,1H3,(H4,16,17,18,19)
InChIKeyWHBAFINJAVCVTB-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.30
Rot. Bonds4

About 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine

6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine (PubChem CID 53345189) has the molecular formula C14H17ClN4 and a molecular weight of 276.77 g/mol. Its IUPAC name is 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine
PubChem CID53345189
Molecular FormulaC14H17ClN4
Molecular Weight276.77 g/mol
Exact Mass276.11
IUPAC Name6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine
SMILESCCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN4/c1-2-3-4-11-12(13(16)19-14(17)18-11)9-5-7-10(15)8-6-9/h5-8H,2-4H2,1H3,(H4,16,17,18,19)
InChIKeyWHBAFINJAVCVTB-UHFFFAOYSA-N
XLogP3.30
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Pyrimethamine
CID 4993
Metoprine
CID 24466
Etoprine
CID 29142
Diamino-5-phenyl-6-ethylpyrimidine, 2,4-
CID 93114
Pyrimidine, 5-(p-chlorophenyl)-2,4-diamino-
CID 204821
2-Amino-4-chloro-6-phenylpyrimidine
CID 240802
5-(4-Chlorophenyl)-6-methylpyrimidine-2,4-diamine
CID 134531
4-Chloro-6-methyl-2-phenylpyrimidine
CID 598255
4-Chloro-2,6-diphenylpyrimidine
CID 582041
5-(4-Chlorophenyl)-4-pyrimidinamine
CID 2735804
5-Phenyl-6-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 9814965
2,4-Pyrimidinediamine, 6-hexyl-5-phenyl-
CID 9881905

Frequently Asked Questions

What is the IUPAC name of 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine?
The IUPAC name of 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine (CID 53345189) is 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine?
The canonical SMILES for 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine is CCCCc1nc(N)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine?
The InChIKey is WHBAFINJAVCVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4/c1-2-3-4-11-12(13(16)19-14(17)18-11)9-5-7-10(15)8-6-9/h5-8H,2-4H2,1H3,(H4,16,17,18,19).
What are the key properties of 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine?
6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine has a molecular weight of 276.77 g/mol, XLogP of 3.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-5-(4-chlorophenyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 53345189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).