6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide

C21H19ClN4O2 — CID 109352397

IUPAC6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H19ClN4O2/c1-14(27)16-3-2-4-18(11-16)26-20-12-19(24-13-25-20)21(28)23-10-9-15-5-7-17(22)8-6-15/h2-8,11-13H,9-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyOTHMZZQVLCHIIV-UHFFFAOYSA-N
MW394.86 g/mol
LogP4.05
Rot. Bonds7

About 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide

6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide (PubChem CID 109352397) has the molecular formula C21H19ClN4O2 and a molecular weight of 394.86 g/mol. Its IUPAC name is 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
PubChem CID109352397
Molecular FormulaC21H19ClN4O2
Molecular Weight394.86 g/mol
Exact Mass394.12
IUPAC Name6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
SMILESCC(=O)c1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ncn2)c1
InChIInChI=1S/C21H19ClN4O2/c1-14(27)16-3-2-4-18(11-16)26-20-12-19(24-13-25-20)21(28)23-10-9-15-5-7-17(22)8-6-15/h2-8,11-13H,9-10H2,1H3,(H,23,28)(H,24,25,26)
InChIKeyOTHMZZQVLCHIIV-UHFFFAOYSA-N
XLogP4.05
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N4,N6-Bis((3-methylphenyl)methyl)pyrimidine-4,6-dicarboxamide
CID 5289109
Pyrimidine-4-carboxamide, 65
CID 44520946
4-Pyrimidinecarboxamide,2-amino-n-[(3-methyl-2-pyridinyl)methyl]-6-phenyl-
CID 44520988
Bisanilinopyrimidine, 9b
CID 70702149
2-[[5-chloro-2-[4-[[[3,4-dioxo-2-[2-(prop-2-enoylamino)ethylamino]cyclobuten-1-yl]amino]methyl]anilino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 162652781
2-chloro-N-[3-(2-methylpyrimidin-4-yl)phenyl]benzamide
CID 2819595
N4,N6-dibenzylpyrimidine-4,6-dicarboxamide
CID 15052873
3-({4-[(5-Chloro-2-methylphenyl)amino]pyrimidin-2-yl}amino)benzamide
CID 25138022
Pyrimidine-4-carboxamide, 63
CID 44520945
Pyrimidine-4-carboxamide, 64
CID 44520959
Pyrimidine-4-carboxamide, 66
CID 44520960
N-(3-chlorophenyl)-4-methyl-3-[[1-[6-(methylamino)pyrimidin-4-yl]cyclopropanecarbonyl]amino]benzamide
CID 137634530

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The IUPAC name of 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide (CID 109352397) is 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide is CC(=O)c1cccc(Nc2cc(C(=O)NCCc3ccc(Cl)cc3)ncn2)c1.
What is the InChIKey of 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
The InChIKey is OTHMZZQVLCHIIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O2/c1-14(27)16-3-2-4-18(11-16)26-20-12-19(24-13-25-20)21(28)23-10-9-15-5-7-17(22)8-6-15/h2-8,11-13H,9-10H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide?
6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide is sourced from PubChem (CID 109352397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).