4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

C19H21ClN4S — CID 162667487

IUPAC4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H21ClN4S/c1-13(2)11-23-19-21-10-9-18(24-19)22-12-16-7-8-17(25-16)14-3-5-15(20)6-4-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJXXPSVDRILRXEI-UHFFFAOYSA-N
MW372.93 g/mol
LogP5.54
Rot. Bonds7

About 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine

4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (PubChem CID 162667487) has the molecular formula C19H21ClN4S and a molecular weight of 372.93 g/mol. Its IUPAC name is 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
PubChem CID162667487
Molecular FormulaC19H21ClN4S
Molecular Weight372.93 g/mol
Exact Mass372.12
IUPAC Name4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine
SMILESCC(C)CNc1nccc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H21ClN4S/c1-13(2)11-23-19-21-10-9-18(24-19)22-12-16-7-8-17(25-16)14-3-5-15(20)6-4-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24)
InChIKeyJXXPSVDRILRXEI-UHFFFAOYSA-N
XLogP5.54
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.93
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine (CID 162667487) is 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is CC(C)CNc1nccc(NCc2ccc(-c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
The InChIKey is JXXPSVDRILRXEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4S/c1-13(2)11-23-19-21-10-9-18(24-19)22-12-16-7-8-17(25-16)14-3-5-15(20)6-4-14/h3-10,13H,11-12H2,1-2H3,(H2,21,22,23,24).
What are the key properties of 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine?
4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine has a molecular weight of 372.93 g/mol, XLogP of 5.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[5-(4-chlorophenyl)thiophen-2-yl]methyl]-2-N-(2-methylpropyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 162667487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).