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

C21H24N4O2S — CID 59468399

IUPACN,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C21H24N4O2S/c1-4-25(5-2)20(27)19-10-9-18(28-19)17-11-12-22-21(24-17)23-16-8-6-7-15(13-16)14(3)26/h6-14,26H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyIOAJFSHRVHGWOK-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.48
Rot. Bonds7

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

N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (PubChem CID 59468399) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
PubChem CID59468399
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC NameN,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide
SMILESCCN(CC)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1
InChIInChI=1S/C21H24N4O2S/c1-4-25(5-2)20(27)19-10-9-18(28-19)17-11-12-22-21(24-17)23-16-8-6-7-15(13-16)14(3)26/h6-14,26H,4-5H2,1-3H3,(H,22,23,24)
InChIKeyIOAJFSHRVHGWOK-UHFFFAOYSA-N
XLogP4.48
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The IUPAC name of N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide (CID 59468399) is N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide.
What is the SMILES notation for N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The canonical SMILES for N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is CCN(CC)C(=O)c1ccc(-c2ccnc(Nc3cccc(C(C)O)c3)n2)s1.
What is the InChIKey of N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
The InChIKey is IOAJFSHRVHGWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-4-25(5-2)20(27)19-10-9-18(28-19)17-11-12-22-21(24-17)23-16-8-6-7-15(13-16)14(3)26/h6-14,26H,4-5H2,1-3H3,(H,22,23,24).
What are the key properties of N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide?
N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide has a molecular weight of 396.52 g/mol, XLogP of 4.48, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-[2-[3-(1-hydroxyethyl)anilino]pyrimidin-4-yl]thiophene-2-carboxamide is sourced from PubChem (CID 59468399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).