5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide

C19H19ClN4O2S — CID 59856946

IUPAC5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H19ClN4O2S/c20-14-3-1-12(2-4-14)13(8-10-25)11-23-18(26)17-6-5-16(27-17)15-7-9-22-19(21)24-15/h1-7,9,13,25H,8,10-11H2,(H,23,26)(H2,21,22,24)
InChIKeyCCEPHYALMZPCAS-UHFFFAOYSA-N
MW402.91 g/mol
LogP3.34
Rot. Bonds7

About 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide

5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide (PubChem CID 59856946) has the molecular formula C19H19ClN4O2S and a molecular weight of 402.91 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide
PubChem CID59856946
Molecular FormulaC19H19ClN4O2S
Molecular Weight402.91 g/mol
Exact Mass402.09
IUPAC Name5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide
SMILESNc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1
InChIInChI=1S/C19H19ClN4O2S/c20-14-3-1-12(2-4-14)13(8-10-25)11-23-18(26)17-6-5-16(27-17)15-7-9-22-19(21)24-15/h1-7,9,13,25H,8,10-11H2,(H,23,26)(H2,21,22,24)
InChIKeyCCEPHYALMZPCAS-UHFFFAOYSA-N
XLogP3.34
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.91
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide (CID 59856946) is 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide is Nc1nccc(-c2ccc(C(=O)NCC(CCO)c3ccc(Cl)cc3)s2)n1.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide?
The InChIKey is CCEPHYALMZPCAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O2S/c20-14-3-1-12(2-4-14)13(8-10-25)11-23-18(26)17-6-5-16(27-17)15-7-9-22-19(21)24-15/h1-7,9,13,25H,8,10-11H2,(H,23,26)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide?
5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide has a molecular weight of 402.91 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-N-[2-(4-chlorophenyl)-4-hydroxybutyl]thiophene-2-carboxamide is sourced from PubChem (CID 59856946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).