4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine

C14H17ClN4S — CID 19134776

IUPAC4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
SMILESCCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H17ClN4S/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8,16H2,1H3,(H,17,18,19)
InChIKeyMRQSZXSBXTYIKV-UHFFFAOYSA-N
MW308.84 g/mol
LogP4.08
Rot. Bonds6

About 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine

4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine (PubChem CID 19134776) has the molecular formula C14H17ClN4S and a molecular weight of 308.84 g/mol. Its IUPAC name is 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine.

Molecular Properties

Compound Name4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
PubChem CID19134776
Molecular FormulaC14H17ClN4S
Molecular Weight308.84 g/mol
Exact Mass308.09
IUPAC Name4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
SMILESCCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N
InChIInChI=1S/C14H17ClN4S/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8,16H2,1H3,(H,17,18,19)
InChIKeyMRQSZXSBXTYIKV-UHFFFAOYSA-N
XLogP4.08
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.84
LogP ≤ 54.08
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-(4-chlorophenyl)sulfanyl-4-N-hexadecylpyrimidine-4,5-diamine
CID 19136540
4-N-hexadecyl-6-phenylsulfanylpyrimidine-4,5-diamine
CID 19142416
6-N-butyl-4-N-[(4-chlorophenyl)methyl]pyrimidine-4,5,6-triamine
CID 19134877
4-N-ethyl-6-(4-methylphenyl)sulfanylpyrimidine-4,5-diamine
CID 19135261
6-(4-chlorophenyl)sulfanyl-4-N-(1-methoxypropan-2-yl)pyrimidine-4,5-diamine
CID 19136670
6-(4-chlorophenyl)sulfanyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 22544900
6-N-butyl-4-N-(4-chloro-2-methylphenyl)pyrimidine-4,5,6-triamine
CID 22546354
6-N-butyl-4-N-(3,5-dichlorophenyl)pyrimidine-4,5,6-triamine
CID 22544891
4-N-(2-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136581
6-(4-chlorophenyl)sulfanyl-4-N-(2,5-dichlorophenyl)pyrimidine-4,5-diamine
CID 19136571
6-(4-chlorophenyl)sulfanyl-4-N-(4-methoxyphenyl)pyrimidine-4,5-diamine
CID 19136592
4-N-(3-chlorophenyl)-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine
CID 19136585

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The IUPAC name of 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine (CID 19134776) is 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine.
What is the SMILES notation for 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The canonical SMILES for 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine is CCCCNc1ncnc(Sc2ccc(Cl)cc2)c1N.
What is the InChIKey of 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
The InChIKey is MRQSZXSBXTYIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4S/c1-2-3-8-17-13-12(16)14(19-9-18-13)20-11-6-4-10(15)5-7-11/h4-7,9H,2-3,8,16H2,1H3,(H,17,18,19).
What are the key properties of 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine?
4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine has a molecular weight of 308.84 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-6-(4-chlorophenyl)sulfanylpyrimidine-4,5-diamine is sourced from PubChem (CID 19134776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).