N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide

C25H31N3O2 — CID 136963161

IUPACN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)c2)n1
InChIInChI=1S/C25H31N3O2/c1-4-18-9-20(29)28-21(26-18)17-6-5-7-19(8-17)27-22(30)25-12-16-10-23(2,14-25)13-24(3,11-16)15-25/h5-9,16H,4,10-15H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyZXHBZLAESHEYGS-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.93
Rot. Bonds4

About N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide

N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 136963161) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
PubChem CID136963161
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)c2)n1
InChIInChI=1S/C25H31N3O2/c1-4-18-9-20(29)28-21(26-18)17-6-5-7-19(8-17)27-22(30)25-12-16-10-23(2,14-25)13-24(3,11-16)15-25/h5-9,16H,4,10-15H2,1-3H3,(H,27,30)(H,26,28,29)
InChIKeyZXHBZLAESHEYGS-UHFFFAOYSA-N
XLogP4.93
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 137028921
1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-pyrazol-1-ylpiperidine-4-carboxamide
CID 137095489
2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]morpholine-3-carboxamide;hydrochloride
CID 137028895
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 155946122
N-(3-acetamidophenyl)-3,5-dimethyladamantane-1-carboxamide
CID 17168267
(3aS,7aR)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1,2,3,4,5,6,7,7a-octahydroisoindole-3a-carboxamide
CID 137125165
3-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 137028902
2-[1-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]cyclohexyl]acetic acid
CID 137160874
(2S)-2-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 137028911

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide (CID 136963161) is N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)C34CC5CC(C)(CC(C)(C5)C3)C4)c2)n1.
What is the InChIKey of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is ZXHBZLAESHEYGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-4-18-9-20(29)28-21(26-18)17-6-5-7-19(8-17)27-22(30)25-12-16-10-23(2,14-25)13-24(3,11-16)15-25/h5-9,16H,4,10-15H2,1-3H3,(H,27,30)(H,26,28,29).
What are the key properties of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide?
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 136963161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).