6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine

C15H19ClN4O — CID 82455263

IUPAC6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine
SMILESCCCCOc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H19ClN4O/c1-2-3-8-21-15-13(17)14(19-10-20-15)18-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,19,20)
InChIKeyUWYSTNVRHJRKJW-UHFFFAOYSA-N
MW306.80 g/mol
LogP3.50
Rot. Bonds7

About 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine

6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine (PubChem CID 82455263) has the molecular formula C15H19ClN4O and a molecular weight of 306.80 g/mol. Its IUPAC name is 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine
PubChem CID82455263
Molecular FormulaC15H19ClN4O
Molecular Weight306.80 g/mol
Exact Mass306.12
IUPAC Name6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine
SMILESCCCCOc1ncnc(NCc2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H19ClN4O/c1-2-3-8-21-15-13(17)14(19-10-20-15)18-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,19,20)
InChIKeyUWYSTNVRHJRKJW-UHFFFAOYSA-N
XLogP3.50
TPSA73.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.80
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
4-N-[(4-chlorophenyl)methyl]-6-propan-2-yloxypyrimidine-4,5-diamine
CID 19150555
4-N-butan-2-yl-6-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19150593
4-N-[(4-chlorophenyl)methyl]-6-(2,2-dimethylhydrazinyl)pyrimidine-4,5-diamine
CID 19145582
6-N-[(4-chlorophenyl)methyl]-4-N-(4-ethylphenyl)pyrimidine-4,5,6-triamine
CID 22544359
4-N-benzyl-6-(2-methoxyethoxy)pyrimidine-4,5-diamine
CID 82455310
N-[(4-chlorophenyl)methyl]-6-ethoxy-5-methylpyrimidin-4-amine
CID 66326004
4-N-[(4-chlorophenyl)methyl]-5-ethyl-6-N-propylpyrimidine-4,6-diamine
CID 80750556
6-N-hexadecyl-4-N-[(4-methylphenyl)methyl]pyrimidine-4,5,6-triamine
CID 19142422
6-N-[(4-chlorophenyl)methyl]-4-N-(2-methylphenyl)pyrimidine-4,5,6-triamine
CID 19147805
4-N-[(4-fluorophenyl)methyl]-6-(2-methylpropoxy)pyrimidine-4,5-diamine
CID 82455219
4-N-[(4-methoxyphenyl)methyl]-6-phenoxypyrimidine-4,5-diamine
CID 19142606

Frequently Asked Questions

What is the IUPAC name of 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine?
The IUPAC name of 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine (CID 82455263) is 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine is CCCCOc1ncnc(NCc2ccc(Cl)cc2)c1N.
What is the InChIKey of 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine?
The InChIKey is UWYSTNVRHJRKJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O/c1-2-3-8-21-15-13(17)14(19-10-20-15)18-9-11-4-6-12(16)7-5-11/h4-7,10H,2-3,8-9,17H2,1H3,(H,18,19,20).
What are the key properties of 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine?
6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine has a molecular weight of 306.80 g/mol, XLogP of 3.50, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 82455263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).