6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine

C14H17Cl2N5 — CID 22544891

IUPAC6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C14H17Cl2N5/c1-2-3-4-18-13-12(17)14(20-8-19-13)21-11-6-9(15)5-10(16)7-11/h5-8H,2-4,17H2,1H3,(H2,18,19,20,21)
InChIKeyZNQRFYOPBMMEAO-UHFFFAOYSA-N
MW326.23 g/mol
LogP4.32
Rot. Bonds6

About 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine

6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine (PubChem CID 22544891) has the molecular formula C14H17Cl2N5 and a molecular weight of 326.23 g/mol. Its IUPAC name is 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine.

Molecular Properties

Compound Name6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
PubChem CID22544891
Molecular FormulaC14H17Cl2N5
Molecular Weight326.23 g/mol
Exact Mass325.09
IUPAC Name6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
SMILESCCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N
InChIInChI=1S/C14H17Cl2N5/c1-2-3-4-18-13-12(17)14(20-8-19-13)21-11-6-9(15)5-10(16)7-11/h5-8H,2-4,17H2,1H3,(H2,18,19,20,21)
InChIKeyZNQRFYOPBMMEAO-UHFFFAOYSA-N
XLogP4.32
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.23
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-N-(3,5-dichlorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 22544934
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-(4-butylphenyl)pyrimidine-4,5,6-triamine
CID 22539974
6-N-butyl-4-N-(2-chlorophenyl)pyrimidine-4,5,6-triamine
CID 19134851
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
6-N-butyl-4-N-(5-chloro-2,4-dimethoxyphenyl)pyrimidine-4,5,6-triamine
CID 19134919
6-N-benzyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544898
4-N-(4-fluorophenyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142409
4-N-(5-chloro-2-pyridinyl)-6-N-hexadecylpyrimidine-4,5,6-triamine
CID 19142392
methyl 4-[[5-amino-6-(butylamino)pyrimidin-4-yl]amino]benzoate
CID 19134865
6-N-(3-chlorophenyl)-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544979
6-N-butyl-4-N-(1,3-thiazol-2-yl)pyrimidine-4,5,6-triamine
CID 19134848

Frequently Asked Questions

What is the IUPAC name of 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The IUPAC name of 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine (CID 22544891) is 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine.
What is the SMILES notation for 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The canonical SMILES for 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine is CCCCNc1ncnc(Nc2cc(Cl)cc(Cl)c2)c1N.
What is the InChIKey of 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
The InChIKey is ZNQRFYOPBMMEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17Cl2N5/c1-2-3-4-18-13-12(17)14(20-8-19-13)21-11-6-9(15)5-10(16)7-11/h5-8H,2-4,17H2,1H3,(H2,18,19,20,21).
What are the key properties of 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine?
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine has a molecular weight of 326.23 g/mol, XLogP of 4.32, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine is sourced from PubChem (CID 22544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).