N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

C24H22N4O2S — CID 16666604

IUPACN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C24H22N4O2S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28)
InChIKeyCAXBEVWKPBITSC-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.41
Rot. Bonds8

About N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide

N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 16666604) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID16666604
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESO=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1
InChIInChI=1S/C24H22N4O2S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28)
InChIKeyCAXBEVWKPBITSC-UHFFFAOYSA-N
XLogP4.41
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 16666604) is N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is O=C(NCc1ccccc1)c1ccc(-c2ccnc(Nc3ccc(CCO)cc3)n2)s1.
What is the InChIKey of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is CAXBEVWKPBITSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c29-15-13-17-6-8-19(9-7-17)27-24-25-14-12-20(28-24)21-10-11-22(31-21)23(30)26-16-18-4-2-1-3-5-18/h1-12,14,29H,13,15-16H2,(H,26,30)(H,25,27,28).
What are the key properties of N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.41, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[4-(2-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 16666604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).