1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide

C18H21ClN4O2 — CID 136662049

IUPAC1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1
InChIInChI=1S/C18H21ClN4O2/c1-12-11-15(24)23-17(22-12)21-10-9-20-16(25)18(7-2-8-18)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,20,25)(H2,21,22,23,24)
InChIKeyQSZQCKSRSPHFQF-UHFFFAOYSA-N
MW360.85 g/mol
LogP2.38
Rot. Bonds6

About 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide

1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide (PubChem CID 136662049) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide
PubChem CID136662049
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC Name1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide
SMILESCc1cc(=O)[nH]c(NCCNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1
InChIInChI=1S/C18H21ClN4O2/c1-12-11-15(24)23-17(22-12)21-10-9-20-16(25)18(7-2-8-18)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,20,25)(H2,21,22,23,24)
InChIKeyQSZQCKSRSPHFQF-UHFFFAOYSA-N
XLogP2.38
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 52.38
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

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CID 90650091
1-(4-chlorophenyl)-N-[2-[2-(3,5-dimethylpyrazol-1-yl)-1,3-thiazol-4-yl]ethyl]cyclopentane-1-carboxamide
CID 71802086
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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide (CID 136662049) is 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide is Cc1cc(=O)[nH]c(NCCNC(=O)C2(c3ccc(Cl)cc3)CCC2)n1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide?
The InChIKey is QSZQCKSRSPHFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c1-12-11-15(24)23-17(22-12)21-10-9-20-16(25)18(7-2-8-18)13-3-5-14(19)6-4-13/h3-6,11H,2,7-10H2,1H3,(H,20,25)(H2,21,22,23,24).
What are the key properties of 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide?
1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide has a molecular weight of 360.85 g/mol, XLogP of 2.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[2-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]ethyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 136662049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).