N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide

C24H22N4O2S — CID 16666699

IUPACN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccccc4)cs3)n2)c1
InChIInChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-20(12-18)27-24-25-11-10-21(28-24)22-13-19(15-31-22)23(30)26-14-17-6-3-2-4-7-17/h2-13,15-16,29H,14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyMMDLXBCNPOYMQW-UHFFFAOYSA-N
MW430.53 g/mol
LogP4.93
Rot. Bonds7

About N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide

N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide (PubChem CID 16666699) has the molecular formula C24H22N4O2S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
PubChem CID16666699
Molecular FormulaC24H22N4O2S
Molecular Weight430.53 g/mol
Exact Mass430.15
IUPAC NameN-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide
SMILESCC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccccc4)cs3)n2)c1
InChIInChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-20(12-18)27-24-25-11-10-21(28-24)22-13-19(15-31-22)23(30)26-14-17-6-3-2-4-7-17/h2-13,15-16,29H,14H2,1H3,(H,26,30)(H,25,27,28)
InChIKeyMMDLXBCNPOYMQW-UHFFFAOYSA-N
XLogP4.93
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 54.93
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-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The IUPAC name of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide (CID 16666699) is N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide.
What is the SMILES notation for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The canonical SMILES for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide is CC(O)c1cccc(Nc2nccc(-c3cc(C(=O)NCc4ccccc4)cs3)n2)c1.
What is the InChIKey of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
The InChIKey is MMDLXBCNPOYMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N4O2S/c1-16(29)18-8-5-9-20(12-18)27-24-25-11-10-21(28-24)22-13-19(15-31-22)23(30)26-14-17-6-3-2-4-7-17/h2-13,15-16,29H,14H2,1H3,(H,26,30)(H,25,27,28).
What are the key properties of N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide?
N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide has a molecular weight of 430.53 g/mol, XLogP of 4.93, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-3-carboxamide is sourced from PubChem (CID 16666699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).