6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide

C18H22N4O2 — CID 109354575

IUPAC6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2cccc(C(C)=O)c2)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-4-5-9-19-18(24)16-11-17(21-12-20-16)22-15-8-6-7-14(10-15)13(2)23/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyVWQRHDQWPWAJOU-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.34
Rot. Bonds8

About 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide

6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide (PubChem CID 109354575) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
PubChem CID109354575
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide
SMILESCCCCCNC(=O)c1cc(Nc2cccc(C(C)=O)c2)ncn1
InChIInChI=1S/C18H22N4O2/c1-3-4-5-9-19-18(24)16-11-17(21-12-20-16)22-15-8-6-7-14(10-15)13(2)23/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,24)(H,20,21,22)
InChIKeyVWQRHDQWPWAJOU-UHFFFAOYSA-N
XLogP3.34
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[[6-(butylcarbamoyl)pyrimidin-4-yl]amino]benzoate
CID 109340145
4-(3-acetylanilino)-N-pentylpyridine-2-carboxamide
CID 109217551
6-(3-cyanoanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354614
6-(3-acetylanilino)-N-[2-(4-chlorophenyl)ethyl]pyrimidine-4-carboxamide
CID 109352397
6-(3-acetylanilino)-N,N-dipropylpyrimidine-4-carboxamide
CID 109355386
6-(2,6-dimethylanilino)-N-pentylpyrimidine-4-carboxamide
CID 109354537
6-(3-bromoanilino)-N-[3-(dimethylamino)propyl]pyrimidine-4-carboxamide
CID 109344991
methyl 3-[[5-(pentylcarbamoyl)pyrazin-2-yl]amino]benzoate
CID 109288066
6-(3-acetylanilino)-N-(5-chloro-2-methylphenyl)pyrimidine-4-carboxamide
CID 109358400
6-(3-acetamidoanilino)-2-methyl-N-pentylpyrimidine-4-carboxamide
CID 112846868
6-(3-acetylanilino)-N-(4-propan-2-ylphenyl)pyrimidine-4-carboxamide
CID 109357655
1-[3-[[6-[3-(dimethylamino)propylamino]pyrimidin-4-yl]amino]phenyl]ethanone
CID 112857842

Frequently Asked Questions

What is the IUPAC name of 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide?
The IUPAC name of 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide (CID 109354575) is 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide.
What is the SMILES notation for 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide?
The canonical SMILES for 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide is CCCCCNC(=O)c1cc(Nc2cccc(C(C)=O)c2)ncn1.
What is the InChIKey of 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide?
The InChIKey is VWQRHDQWPWAJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-3-4-5-9-19-18(24)16-11-17(21-12-20-16)22-15-8-6-7-14(10-15)13(2)23/h6-8,10-12H,3-5,9H2,1-2H3,(H,19,24)(H,20,21,22).
What are the key properties of 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide?
6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide has a molecular weight of 326.40 g/mol, XLogP of 3.34, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-acetylanilino)-N-pentylpyrimidine-4-carboxamide is sourced from PubChem (CID 109354575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).