cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

C14H21BrN4O — CID 95770562

IUPACcis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H](Nc2ncc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O/c1-9(2)18-13(20)10-4-3-5-12(6-10)19-14-16-7-11(15)8-17-14/h7-10,12H,3-6H2,1-2H3,(H,18,20)(H,16,17,19)/t10-,12+/m0/s1
InChIKeyWELBZZBAXKHISI-CMPLNLGQSA-N
MW341.25 g/mol
LogP2.73
Rot. Bonds4

About cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide

cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (PubChem CID 95770562) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
PubChem CID95770562
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Namecis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
SMILESCC(C)NC(=O)[C@H]1CCC[C@@H](Nc2ncc(Br)cn2)C1
InChIInChI=1S/C14H21BrN4O/c1-9(2)18-13(20)10-4-3-5-12(6-10)19-14-16-7-11(15)8-17-14/h7-10,12H,3-6H2,1-2H3,(H,18,20)(H,16,17,19)/t10-,12+/m0/s1
InChIKeyWELBZZBAXKHISI-CMPLNLGQSA-N
XLogP2.73
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide with MolForge

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Related Compounds

3-[(4-methyl-5-nitro-2-pyridinyl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133339717
3-[(5-fluoropyrimidin-2-yl)amino]cyclohexane-1-carboxylic acid
CID 104605911
5-bromo-N-(3-methylcyclobutyl)pyrimidin-2-amine
CID 115671858
trans-(1R,3R)-3-(2,3-dihydro-1H-inden-2-ylamino)-N-propan-2-ylcyclohexane-1-carboxamide
CID 97232196
6-[[(1R,3S)-3-(propan-2-ylcarbamoyl)cyclohexyl]amino]-N-prop-2-enylpyridine-3-carboxamide
CID 97017820
6-[[3-(propan-2-ylcarbamoyl)cyclohexyl]amino]-N-prop-2-enylpyridine-3-carboxamide
CID 71875696
trans-(1S,3S)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 136803514
trans-(1R,3R)-3-[(4-oxo-3H-quinazolin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 136803515
3-[(2-methyl-5,6,7,8-tetrahydroquinazolin-4-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide
CID 133460892
N-propan-2-yl-3-(pyridin-3-ylcarbamoylamino)cyclohexane-1-carboxamide
CID 56791594
5-[(4-bromopyrazol-1-yl)methyl]-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]furan-2-carboxamide
CID 86961074
5-bromo-N-[(2R,6R)-2,6-dimethylcyclohexyl]pyrimidin-2-amine
CID 95972202

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide (CID 95770562) is cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is CC(C)NC(=O)[C@H]1CCC[C@@H](Nc2ncc(Br)cn2)C1.
What is the InChIKey of cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
The InChIKey is WELBZZBAXKHISI-CMPLNLGQSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-9(2)18-13(20)10-4-3-5-12(6-10)19-14-16-7-11(15)8-17-14/h7-10,12H,3-6H2,1-2H3,(H,18,20)(H,16,17,19)/t10-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide?
cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide has a molecular weight of 341.25 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(5-bromopyrimidin-2-yl)amino]-N-propan-2-ylcyclohexane-1-carboxamide is sourced from PubChem (CID 95770562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).