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

C26H26N4O2S — CID 59468461

IUPACN-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C26H26N4O2S/c1-3-30(17-19-8-5-4-6-9-19)25(32)24-13-12-23(33-24)22-14-15-27-26(29-22)28-21-11-7-10-20(16-21)18(2)31/h4-16,18,31H,3,17H2,1-2H3,(H,27,28,29)
InChIKeyDQFVVLZREXGOAP-UHFFFAOYSA-N
MW458.59 g/mol
LogP5.66
Rot. Bonds8

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

N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59468461) has the molecular formula C26H26N4O2S and a molecular weight of 458.59 g/mol. Its IUPAC name is N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59468461
Molecular FormulaC26H26N4O2S
Molecular Weight458.59 g/mol
Exact Mass458.18
IUPAC NameN-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C26H26N4O2S/c1-3-30(17-19-8-5-4-6-9-19)25(32)24-13-12-23(33-24)22-14-15-27-26(29-22)28-21-11-7-10-20(16-21)18(2)31/h4-16,18,31H,3,17H2,1-2H3,(H,27,28,29)
InChIKeyDQFVVLZREXGOAP-UHFFFAOYSA-N
XLogP5.66
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.59
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59468461) is N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CCN(Cc1ccccc1)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is DQFVVLZREXGOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2S/c1-3-30(17-19-8-5-4-6-9-19)25(32)24-13-12-23(33-24)22-14-15-27-26(29-22)28-21-11-7-10-20(16-21)18(2)31/h4-16,18,31H,3,17H2,1-2H3,(H,27,28,29).
What are the key properties of N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 458.59 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-ethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59468461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).