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

C16H16BrN3O — CID 94801668

IUPACcis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C16H16BrN3O/c1-10-18-7-6-13(20-10)9-19-16(21)15-8-14(15)11-2-4-12(17)5-3-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyJYWFIZCBFRNUIG-HUUCEWRRSA-N
MW346.23 g/mol
LogP2.97
Rot. Bonds4

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

cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide (PubChem CID 94801668) has the molecular formula C16H16BrN3O and a molecular weight of 346.23 g/mol. Its IUPAC name is cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
PubChem CID94801668
Molecular FormulaC16H16BrN3O
Molecular Weight346.23 g/mol
Exact Mass345.05
IUPAC Namecis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide
SMILESCc1nccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(Br)cc2)n1
InChIInChI=1S/C16H16BrN3O/c1-10-18-7-6-13(20-10)9-19-16(21)15-8-14(15)11-2-4-12(17)5-3-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m1/s1
InChIKeyJYWFIZCBFRNUIG-HUUCEWRRSA-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

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Related Compounds

N-(4-methylpyrimidin-2-yl)-3,3-diphenylpropanamide
CID 839083
1-[4-(4-Bromophenyl)pyrimidin-2-yl]piperidine-4-carboxamide
CID 46907715
(S)-N-(1-(5-(4-bromophenyl)-1H-imidazol-2-yl)-7-oxooctyl)-1-methylpiperidine-4-carboxamide
CID 44589556
N-[3-[[5-bromo-2-(3-fluoroanilino)pyrimidin-4-yl]amino]propyl]-3-phenylpropanamide
CID 71463176
(3R)-N-[2-(4-bromophenyl)ethyl]-1-(4-methylpyrimidin-2-yl)piperidine-3-carboxamide
CID 90654571
trans-(1R,2R)-N-[(2S,3S)-2-amino-3-methylpentyl]-N-(4-phenylphenyl)-2-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 118727637
2-[3-(4-Bromophenyl)piperazin-1-yl]-3-methyl-6-pyrimidin-4-ylpyrimidin-4-one;hydrochloride
CID 137646665
2-[(4-bromophenyl)carbamoylamino]-2-cyclopentyl-N-pyrimidin-5-ylacetamide
CID 162660629
4-bromo-N-(4-methylpyrimidin-2-yl)benzamide
CID 836227
3-[4-[(4-anilino-5-bromopyrimidin-2-yl)amino]phenyl]-N-[2-(diethylamino)ethyl]propanamide
CID 59757861
5-[2-[[2-(4-bromophenyl)-6-ethylpyrimidin-4-yl]amino]ethyl]-1H-pyridin-2-one
CID 59467851
4-(aminomethyl)-N-[(1S)-2-phenyl-1-(4-phenylpyrimidin-2-yl)ethyl]cyclohexane-1-carboxamide
CID 67364478

Frequently Asked Questions

What is the IUPAC name of cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The IUPAC name of cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide (CID 94801668) is cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The canonical SMILES for cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide is Cc1nccc(CNC(=O)[C@@H]2C[C@@H]2c2ccc(Br)cc2)n1.
What is the InChIKey of cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
The InChIKey is JYWFIZCBFRNUIG-HUUCEWRRSA-N. The full InChI is InChI=1S/C16H16BrN3O/c1-10-18-7-6-13(20-10)9-19-16(21)15-8-14(15)11-2-4-12(17)5-3-11/h2-7,14-15H,8-9H2,1H3,(H,19,21)/t14-,15-/m1/s1.
What are the key properties of cis-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide?
cis-(1R,2S)-2-(4-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-(1R,2S)-2-(4-bromophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 94801668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).