N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine

C11H10ClN5O2 — CID 99802727

IUPACN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine
SMILESC[C@H](Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)cn1
InChIInChI=1S/C11H10ClN5O2/c1-7(10-3-2-8(12)4-13-10)16-11-14-5-9(6-15-11)17(18)19/h2-7H,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyANERSUYLGQLEIM-ZETCQYMHSA-N
MW279.69 g/mol
LogP2.61
Rot. Bonds4

About N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine

N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine (PubChem CID 99802727) has the molecular formula C11H10ClN5O2 and a molecular weight of 279.69 g/mol. Its IUPAC name is N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine
PubChem CID99802727
Molecular FormulaC11H10ClN5O2
Molecular Weight279.69 g/mol
Exact Mass279.05
IUPAC NameN-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine
SMILESC[C@H](Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)cn1
InChIInChI=1S/C11H10ClN5O2/c1-7(10-3-2-8(12)4-13-10)16-11-14-5-9(6-15-11)17(18)19/h2-7H,1H3,(H,14,15,16)/t7-/m0/s1
InChIKeyANERSUYLGQLEIM-ZETCQYMHSA-N
XLogP2.61
TPSA93.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.69
LogP ≤ 52.61
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

N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine
CID 133473913
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
N-[(1R)-1-(4-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 30640632
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
2-(1-bromoethyl)-5-chloropyridine
CID 58279845
N-[1-(5-fluoro-2-pyridinyl)ethyl]-3-nitroaniline
CID 83117361
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
6-[[(1S)-1-(5-chloro-2-pyridinyl)ethyl]amino]-N,N-dimethylpyridine-3-carboxamide
CID 138045425

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine (CID 99802727) is N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine is C[C@H](Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)cn1.
What is the InChIKey of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine?
The InChIKey is ANERSUYLGQLEIM-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H10ClN5O2/c1-7(10-3-2-8(12)4-13-10)16-11-14-5-9(6-15-11)17(18)19/h2-7H,1H3,(H,14,15,16)/t7-/m0/s1.
What are the key properties of N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine?
N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine has a molecular weight of 279.69 g/mol, XLogP of 2.61, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 99802727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).