6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

C12H11ClN4O2 — CID 114156623

IUPAC6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H11ClN4O2/c13-11-7-12(16-8-15-11)14-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16)
InChIKeyMQEHDZYSIBPVBU-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.69
Rot. Bonds5

About 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine

6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (PubChem CID 114156623) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
PubChem CID114156623
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2cc(Cl)ncn2)cc1
InChIInChI=1S/C12H11ClN4O2/c13-11-7-12(16-8-15-11)14-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16)
InChIKeyMQEHDZYSIBPVBU-UHFFFAOYSA-N
XLogP2.69
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.69
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

6-chloro-N-[2-(4-chlorophenyl)ethyl]pyrimidin-4-amine
CID 60726986
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyridin-2-amine
CID 106194233
5-bromo-6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194224
6-chloro-N-[3-(4-chlorophenyl)propyl]pyrimidin-4-amine
CID 175661994
6-chloro-5-methoxy-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine
CID 106194240
N-[2-(4-nitrophenyl)ethyl]pyrimidin-2-amine
CID 47350744
6-chloro-N-(2-methyl-5-nitrophenyl)pyrimidin-4-amine
CID 86061071
N-[2-(4-nitrophenyl)ethyl]-1,2,4-thiadiazol-5-amine
CID 65277207
N-[2-(1,3-benzoxazol-6-yl)ethyl]-6-chloropyrimidin-4-amine
CID 135380621
5-[2-[(6-chloropyrimidin-4-yl)amino]ethyl]-1-benzothiophene-3-carbonitrile
CID 135380905
2,6-dichloro-N-[2-(4-nitrophenyl)ethyl]quinolin-4-amine
CID 150191155
N-[2-(3-chlorophenyl)ethyl]-5-nitropyridin-2-amine
CID 18194894

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine (CID 114156623) is 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is O=[N+]([O-])c1ccc(CCNc2cc(Cl)ncn2)cc1.
What is the InChIKey of 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
The InChIKey is MQEHDZYSIBPVBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c13-11-7-12(16-8-15-11)14-6-5-9-1-3-10(4-2-9)17(18)19/h1-4,7-8H,5-6H2,(H,14,15,16).
What are the key properties of 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine?
6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[2-(4-nitrophenyl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 114156623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).