N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride

C17H23ClN4O2 — CID 137028897

IUPACN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCCNC)c2)n1.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-3-13-11-16(23)21-17(20-13)12-6-4-7-14(10-12)19-15(22)8-5-9-18-2;/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21,23);1H
InChIKeyAXCZIZYXSQEHCN-UHFFFAOYSA-N
MW350.85 g/mol
LogP2.36
Rot. Bonds7

About N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride

N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride (PubChem CID 137028897) has the molecular formula C17H23ClN4O2 and a molecular weight of 350.85 g/mol. Its IUPAC name is N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
PubChem CID137028897
Molecular FormulaC17H23ClN4O2
Molecular Weight350.85 g/mol
Exact Mass350.15
IUPAC NameN-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride
SMILESCCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCCNC)c2)n1.Cl
InChIInChI=1S/C17H22N4O2.ClH/c1-3-13-11-16(23)21-17(20-13)12-6-4-7-14(10-12)19-15(22)8-5-9-18-2;/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21,23);1H
InChIKeyAXCZIZYXSQEHCN-UHFFFAOYSA-N
XLogP2.36
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.85
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]acetamide
CID 146083065
4-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-3-methoxybutanamide
CID 137045988
1-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide;hydrochloride
CID 137094564
(2S)-2-amino-N-[2-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)anilino]-2-oxoethyl]-3-methylbutanamide;hydrochloride
CID 137050019
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
5-bromo-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-2-hydroxybenzamide
CID 136961162
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-methoxypiperidine-4-carboxamide;hydrochloride
CID 137028921
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]pyrrolidine-2-carboxamide;hydrochloride
CID 137094562
(E)-3-(4-acetamidophenyl)-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]prop-2-enamide
CID 137315075
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-1-(3-methoxyphenyl)cyclopropane-1-carboxamide
CID 155946122
3-amino-N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]cyclopentane-1-carboxamide
CID 137028902

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The IUPAC name of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride (CID 137028897) is N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride.
What is the SMILES notation for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The canonical SMILES for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride is CCc1cc(=O)[nH]c(-c2cccc(NC(=O)CCCNC)c2)n1.Cl.
What is the InChIKey of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride?
The InChIKey is AXCZIZYXSQEHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2.ClH/c1-3-13-11-16(23)21-17(20-13)12-6-4-7-14(10-12)19-15(22)8-5-9-18-2;/h4,6-7,10-11,18H,3,5,8-9H2,1-2H3,(H,19,22)(H,20,21,23);1H.
What are the key properties of N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride?
N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride has a molecular weight of 350.85 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethyl-6-oxo-1H-pyrimidin-2-yl)phenyl]-4-(methylamino)butanamide;hydrochloride is sourced from PubChem (CID 137028897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).