cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide

C11H14BrClN4O — CID 59361807

IUPACcis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1Br
InChIInChI=1S/C11H14BrClN4O/c1-14-10(18)6-3-2-4-8(6)16-9-7(12)5-15-11(13)17-9/h5-6,8H,2-4H2,1H3,(H,14,18)(H,15,16,17)/t6-,8+/m0/s1
InChIKeyXKQGZIZNXWQMIF-POYBYMJQSA-N
MW333.62 g/mol
LogP2.22
Rot. Bonds3

About cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide

cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide (PubChem CID 59361807) has the molecular formula C11H14BrClN4O and a molecular weight of 333.62 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide
PubChem CID59361807
Molecular FormulaC11H14BrClN4O
Molecular Weight333.62 g/mol
Exact Mass332.00
IUPAC Namecis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1Br
InChIInChI=1S/C11H14BrClN4O/c1-14-10(18)6-3-2-4-8(6)16-9-7(12)5-15-11(13)17-9/h5-6,8H,2-4H2,1H3,(H,14,18)(H,15,16,17)/t6-,8+/m0/s1
InChIKeyXKQGZIZNXWQMIF-POYBYMJQSA-N
XLogP2.22
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.62
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide (CID 59361807) is cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide is CNC(=O)[C@H]1CCC[C@H]1Nc1nc(Cl)ncc1Br.
What is the InChIKey of cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide?
The InChIKey is XKQGZIZNXWQMIF-POYBYMJQSA-N. The full InChI is InChI=1S/C11H14BrClN4O/c1-14-10(18)6-3-2-4-8(6)16-9-7(12)5-15-11(13)17-9/h5-6,8H,2-4H2,1H3,(H,14,18)(H,15,16,17)/t6-,8+/m0/s1.
What are the key properties of cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide?
cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide has a molecular weight of 333.62 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(5-bromo-2-chloropyrimidin-4-yl)amino]-N-methylcyclopentane-1-carboxamide is sourced from PubChem (CID 59361807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).