cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide

C16H16BrN3O — CID 94801447

IUPACcis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nccc(CNC(=O)[C@H]2C[C@H]2c2cccc(Br)c2)n1
InChIInChI=1S/C16H16BrN3O/c1-10-18-6-5-13(20-10)9-19-16(21)15-8-14(15)11-3-2-4-12(17)7-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyYXKZXUNSDUCIMV-GJZGRUSLSA-N
MW346.23 g/mol
LogP2.97
Rot. Bonds4

About cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide

cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 94801447) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
PubChem CID94801447
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Namecis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nccc(CNC(=O)[C@H]2C[C@H]2c2cccc(Br)c2)n1
InChIInChI=1S/C16H16BrN3O/c1-10-18-6-5-13(20-10)9-19-16(21)15-8-14(15)11-3-2-4-12(17)7-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m0/s1
InChIKeyYXKZXUNSDUCIMV-GJZGRUSLSA-N
XLogP2.97
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide with MolForge

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Related Compounds

cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
CID 94801668
2-(3-bromophenyl)-N-[(4-methoxyphenyl)methyl]cyclopropane-1-carboxamide
CID 49156347
trans-(1R,2R)-2-(3-bromophenyl)-N-methoxycyclopropane-1-carboxamide
CID 94813050
methyl 3-[[(1S,2S)-2-(3-bromophenyl)cyclopropanecarbonyl]amino]propanoate
CID 95284135
N-[(6-methyl-2-pyridinyl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 86841366
trans-(1S,2S)-2-(3-bromophenyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclopropane-1-carboxamide
CID 94800328
cis-(1R,2S)-2-(3-bromophenyl)-N-[(2R)-2-(dimethylamino)propyl]cyclopropane-1-carboxamide
CID 95155854
N-(3-aminopropyl)-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119408418
trans-(1R,2R)-2-(3-bromophenyl)-N-(2,5-dimethylpyrazol-3-yl)cyclopropane-1-carboxamide
CID 94816452
2-(3-bromophenyl)-N-[(2R)-2-(ethylamino)propyl]cyclopropane-1-carboxamide;hydrochloride
CID 120650416
methyl 5-[[2-(3-bromophenyl)cyclopropanecarbonyl]amino]pentanoate
CID 49197372
3-bromo-N-[(2-methylpyrimidin-4-yl)methyl]aniline
CID 62747500

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide (CID 94801447) is cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide is Cc1nccc(CNC(=O)[C@H]2C[C@H]2c2cccc(Br)c2)n1.
What is the InChIKey of cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is YXKZXUNSDUCIMV-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-10-18-6-5-13(20-10)9-19-16(21)15-8-14(15)11-3-2-4-12(17)7-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m0/s1.
What are the key properties of cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide has a molecular weight of 346.23 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(3-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94801447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).