trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide

C16H16ClN3O2 — CID 166252428

IUPACtrans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide
SMILESCCn1cncc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H16ClN3O2/c1-2-20-9-18-8-14(16(20)22)19-15(21)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8-9,12-13H,2,7H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyZHNMYLMIYPFLQF-QWHCGFSZSA-N
MW317.78 g/mol
LogP2.66
Rot. Bonds4

About trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide

trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide (PubChem CID 166252428) has the molecular formula C16H16ClN3O2 and a molecular weight of 317.78 g/mol. Its IUPAC name is trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide
PubChem CID166252428
Molecular FormulaC16H16ClN3O2
Molecular Weight317.78 g/mol
Exact Mass317.09
IUPAC Nametrans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide
SMILESCCn1cncc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1=O
InChIInChI=1S/C16H16ClN3O2/c1-2-20-9-18-8-14(16(20)22)19-15(21)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8-9,12-13H,2,7H2,1H3,(H,19,21)/t12-,13+/m0/s1
InChIKeyZHNMYLMIYPFLQF-QWHCGFSZSA-N
XLogP2.66
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-N-(1-methylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 19405064
cis-(1S,2R)-2-(4-chlorophenyl)-N-[6-(1,2,4-triazol-1-yl)-3-pyridinyl]cyclopropane-1-carboxamide
CID 96501804
2-(4-chlorophenyl)-N-[(1-ethylpyrazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 19331083
cis-(1S,2R)-2-(4-chlorophenyl)-N-pyrazin-2-ylcyclopropane-1-carboxamide
CID 40650433
N-[(4-bromo-1-ethylpyrazol-3-yl)methyl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19333183
4-[[(1R,2R)-2-(4-chlorophenyl)cyclopropanecarbonyl]amino]-N,3-dimethylbenzamide
CID 95160666
N-[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-chlorophenyl)cyclopropane-1-carboxamide
CID 19284266
2-(3,4-difluorophenyl)-N-(1-ethyl-4-oxo-3-pyridinyl)cyclopropane-1-carboxamide
CID 75446987
2-(4-chlorophenyl)-N-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19340322
cis-(1S,2R)-2-(4-chlorophenyl)-N-(1H-pyrazol-4-yl)cyclopropane-1-carboxamide
CID 95760685
trans-(1R,2R)-N-(5-chloro-2-methylphenyl)-2-phenylcyclopropane-1-carboxamide
CID 887653
2-(4-chlorophenyl)-N-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]cyclopropane-1-carboxamide
CID 19401715

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide (CID 166252428) is trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide is CCn1cncc(NC(=O)[C@@H]2C[C@H]2c2ccc(Cl)cc2)c1=O.
What is the InChIKey of trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide?
The InChIKey is ZHNMYLMIYPFLQF-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H16ClN3O2/c1-2-20-9-18-8-14(16(20)22)19-15(21)13-7-12(13)10-3-5-11(17)6-4-10/h3-6,8-9,12-13H,2,7H2,1H3,(H,19,21)/t12-,13+/m0/s1.
What are the key properties of trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide has a molecular weight of 317.78 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-(4-chlorophenyl)-N-(1-ethyl-6-oxopyrimidin-5-yl)cyclopropane-1-carboxamide is sourced from PubChem (CID 166252428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).