[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone

C16H16ClN5O3 — CID 124878814

IUPAC[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESNc1nccc([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)n1
InChIInChI=1S/C16H16ClN5O3/c17-13-8-11(22(24)25)3-4-12(13)15(23)21-7-1-2-10(9-21)14-5-6-19-16(18)20-14/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyAQOQUDLSXFPKCS-SNVBAGLBSA-N
MW361.79 g/mol
LogP2.64
Rot. Bonds3

About [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone

[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone (PubChem CID 124878814) has the molecular formula C16H16ClN5O3 and a molecular weight of 361.79 g/mol. Its IUPAC name is [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone.

Molecular Properties

Compound Name[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone
PubChem CID124878814
Molecular FormulaC16H16ClN5O3
Molecular Weight361.79 g/mol
Exact Mass361.09
IUPAC Name[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone
SMILESNc1nccc([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)n1
InChIInChI=1S/C16H16ClN5O3/c17-13-8-11(22(24)25)3-4-12(13)15(23)21-7-1-2-10(9-21)14-5-6-19-16(18)20-14/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1
InChIKeyAQOQUDLSXFPKCS-SNVBAGLBSA-N
XLogP2.64
TPSA115.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-chloro-4-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 3605259
(3-aminopiperidin-1-yl)-(2-chloro-4-nitrophenyl)methanone;hydrochloride
CID 119378331
(2-chloro-4-nitrophenyl)-(3-methylpyrrolidin-1-yl)methanone
CID 62642294
(2-chloro-4-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119395857
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940557
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 124940558
(2-chloro-4-nitrophenyl)-[(3S)-3-(3,5-dimethoxyanilino)piperidin-1-yl]methanone
CID 96999797
[(3S)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-pyridin-3-ylmethanone
CID 95824096
1-(2-chloro-5-nitrobenzoyl)piperidine-3-carboxamide
CID 43082274
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
[4-(2-chloro-4-nitrobenzoyl)piperazin-1-yl]-cyclopentylmethanone
CID 38390813
1-[3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-2-(4-bromo-2-chlorophenoxy)ethanone
CID 154755220

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The IUPAC name of [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone (CID 124878814) is [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone.
What is the SMILES notation for [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The canonical SMILES for [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone is Nc1nccc([C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3Cl)C2)n1.
What is the InChIKey of [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
The InChIKey is AQOQUDLSXFPKCS-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H16ClN5O3/c17-13-8-11(22(24)25)3-4-12(13)15(23)21-7-1-2-10(9-21)14-5-6-19-16(18)20-14/h3-6,8,10H,1-2,7,9H2,(H2,18,19,20)/t10-/m1/s1.
What are the key properties of [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone?
[(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone has a molecular weight of 361.79 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(2-aminopyrimidin-4-yl)piperidin-1-yl]-(2-chloro-4-nitrophenyl)methanone is sourced from PubChem (CID 124878814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).