N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide

C13H17ClN4O2 — CID 87940203

IUPACN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
SMILESCOc1cnc(C(=O)N[C@H]2CN3CCC2CC3)nc1Cl
InChIInChI=1S/C13H17ClN4O2/c1-20-10-6-15-12(17-11(10)14)13(19)16-9-7-18-4-2-8(9)3-5-18/h6,8-9H,2-5,7H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyQFZKLGSDYUJGDU-VIFPVBQESA-N
MW296.76 g/mol
LogP0.96
Rot. Bonds3

About N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide

N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide (PubChem CID 87940203) has the molecular formula C13H17ClN4O2 and a molecular weight of 296.76 g/mol. Its IUPAC name is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
PubChem CID87940203
Molecular FormulaC13H17ClN4O2
Molecular Weight296.76 g/mol
Exact Mass296.10
IUPAC NameN-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide
SMILESCOc1cnc(C(=O)N[C@H]2CN3CCC2CC3)nc1Cl
InChIInChI=1S/C13H17ClN4O2/c1-20-10-6-15-12(17-11(10)14)13(19)16-9-7-18-4-2-8(9)3-5-18/h6,8-9H,2-5,7H2,1H3,(H,16,19)/t9-/m0/s1
InChIKeyQFZKLGSDYUJGDU-VIFPVBQESA-N
XLogP0.96
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide with MolForge

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-4-fluoropyrimidine-2-carboxamide
CID 22243283
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-4-methoxybenzamide
CID 3980105
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-bromo-2,4-dimethoxybenzamide;hydrochloride
CID 14097661
4-amino-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-3-chloro-2-methoxybenzamide
CID 91592044
4-[4-(1-azabicyclo[2.2.2]octan-3-ylcarbamoyl)phenyl]-3-methoxybenzoic acid
CID 131929147
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-chloro-6-(methylamino)pyridine-4-carboxamide
CID 62165695
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
N-(1-azabicyclo[2.2.2]octan-3-yl)-6-chloro-5-fluoropyridine-2-carboxamide
CID 22243459
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-chloro-6-(methylamino)pyridine-3-carboxamide
CID 62167795
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(3,4-dimethoxyphenyl)benzamide
CID 121494527
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide?
The IUPAC name of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide (CID 87940203) is N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide.
What is the SMILES notation for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide?
The canonical SMILES for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide is COc1cnc(C(=O)N[C@H]2CN3CCC2CC3)nc1Cl.
What is the InChIKey of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide?
The InChIKey is QFZKLGSDYUJGDU-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN4O2/c1-20-10-6-15-12(17-11(10)14)13(19)16-9-7-18-4-2-8(9)3-5-18/h6,8-9H,2-5,7H2,1H3,(H,16,19)/t9-/m0/s1.
What are the key properties of N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide?
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide has a molecular weight of 296.76 g/mol, XLogP of 0.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-4-chloro-5-methoxypyrimidine-2-carboxamide is sourced from PubChem (CID 87940203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).