N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide

C23H26ClN3O2 — CID 108786185

IUPACN-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClN3O2/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)26-21(28)19-12-25-20(27-22(19)29)17-2-4-18(24)5-3-17/h2-5,12-16H,6-11H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyNQDSYIVDMYCNKA-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.43
Rot. Bonds4

About N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide

N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide (PubChem CID 108786185) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
PubChem CID108786185
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
SMILESCC(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C23H26ClN3O2/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)26-21(28)19-12-25-20(27-22(19)29)17-2-4-18(24)5-3-17/h2-5,12-16H,6-11H2,1H3,(H,26,28)(H,25,27,29)
InChIKeyNQDSYIVDMYCNKA-UHFFFAOYSA-N
XLogP4.43
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-4-methylpentanoate
CID 108799277
2-(4-chlorophenyl)-N-[1-(2-methyl-1,3-thiazol-4-yl)ethyl]-6-oxo-1H-pyrimidine-5-carboxamide
CID 108809636
2-(4-chlorophenyl)-N-(5-methyl-1,3-thiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799405
2-[[2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carbonyl]amino]-2-methylbutanoic acid
CID 108799274
2-(4-chlorophenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799350
N-(3-carbamoyl-4,5-dimethylthiophen-2-yl)-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108799334
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323929
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)acetamide
CID 7323930
2-(4-chlorophenyl)-6-oxo-N-(2,3,4-trifluorophenyl)-1H-pyrimidine-5-carboxamide
CID 108799261
N-[(1R)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7929636
N-[(1S)-1-(1-adamantyl)ethyl]-2-(4-chlorophenoxy)acetamide
CID 7922692
2-(4-chlorophenyl)-N-(2,3-dichlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide
CID 108786151

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The IUPAC name of N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide (CID 108786185) is N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide.
What is the SMILES notation for N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The canonical SMILES for N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide is CC(NC(=O)c1cnc(-c2ccc(Cl)cc2)[nH]c1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
The InChIKey is NQDSYIVDMYCNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O2/c1-13(23-9-14-6-15(10-23)8-16(7-14)11-23)26-21(28)19-12-25-20(27-22(19)29)17-2-4-18(24)5-3-17/h2-5,12-16H,6-11H2,1H3,(H,26,28)(H,25,27,29).
What are the key properties of N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide?
N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide has a molecular weight of 411.93 g/mol, XLogP of 4.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-adamantyl)ethyl]-2-(4-chlorophenyl)-6-oxo-1H-pyrimidine-5-carboxamide is sourced from PubChem (CID 108786185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).