N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine

C16H13ClN4O2 — CID 133473913

IUPACN-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C16H13ClN4O2/c1-10(20-16-18-8-11(9-19-16)21(22)23)12-6-7-15(17)14-5-3-2-4-13(12)14/h2-10H,1H3,(H,18,19,20)
InChIKeyRFKPWIBUKLJFAY-UHFFFAOYSA-N
MW328.76 g/mol
LogP4.36
Rot. Bonds4

About N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine

N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine (PubChem CID 133473913) has the molecular formula C16H13ClN4O2 and a molecular weight of 328.76 g/mol. Its IUPAC name is N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine
PubChem CID133473913
Molecular FormulaC16H13ClN4O2
Molecular Weight328.76 g/mol
Exact Mass328.07
IUPAC NameN-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C16H13ClN4O2/c1-10(20-16-18-8-11(9-19-16)21(22)23)12-6-7-15(17)14-5-3-2-4-13(12)14/h2-10H,1H3,(H,18,19,20)
InChIKeyRFKPWIBUKLJFAY-UHFFFAOYSA-N
XLogP4.36
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.76
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-nitro-N-[1-(4-phenylphenyl)ethyl]pyrimidin-2-amine
CID 133467183
N-[(1S)-1-(5-chloro-2-pyridinyl)ethyl]-5-nitropyrimidin-2-amine
CID 99802727
N-[1-(3-bromophenyl)ethyl]-5-nitropyrimidin-2-amine
CID 61147524
N-(3-methylbutan-2-yl)-5-nitropyrimidin-2-amine
CID 61146099
5-methyl-N-[1-(3-nitrophenyl)ethyl]pyrimidin-2-amine
CID 138041672
N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 28544299
2-[[(1S)-1-(4-nitrophenyl)ethyl]amino]pyrimidine-5-carbonitrile
CID 141139624
3,5-dinitro-N-[(1R)-1-phenylethyl]pyridin-2-amine
CID 91983831
2-[(5-nitropyrimidin-2-yl)amino]propanamide
CID 61147205
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349
2-[1-(4-chloronaphthalen-1-yl)ethylamino]propanamide
CID 167984225
5-nitro-N-(1-phenylethyl)pyridin-2-amine
CID 571172

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine (CID 133473913) is N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine is CC(Nc1ncc([N+](=O)[O-])cn1)c1ccc(Cl)c2ccccc12.
What is the InChIKey of N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine?
The InChIKey is RFKPWIBUKLJFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2/c1-10(20-16-18-8-11(9-19-16)21(22)23)12-6-7-15(17)14-5-3-2-4-13(12)14/h2-10H,1H3,(H,18,19,20).
What are the key properties of N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine?
N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine has a molecular weight of 328.76 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloronaphthalen-1-yl)ethyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 133473913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).