6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

C12H11ClN4O2 — CID 106196938

IUPAC6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1c(CNc2cc(Cl)ncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O2/c1-8-9(3-2-4-10(8)17(18)19)6-14-12-5-11(13)15-7-16-12/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyWZIFGVOOOGYWMD-UHFFFAOYSA-N
MW278.70 g/mol
LogP2.96
Rot. Bonds4

About 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine

6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (PubChem CID 106196938) has the molecular formula C12H11ClN4O2 and a molecular weight of 278.70 g/mol. Its IUPAC name is 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
PubChem CID106196938
Molecular FormulaC12H11ClN4O2
Molecular Weight278.70 g/mol
Exact Mass278.06
IUPAC Name6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
SMILESCc1c(CNc2cc(Cl)ncn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11ClN4O2/c1-8-9(3-2-4-10(8)17(18)19)6-14-12-5-11(13)15-7-16-12/h2-5,7H,6H2,1H3,(H,14,15,16)
InChIKeyWZIFGVOOOGYWMD-UHFFFAOYSA-N
XLogP2.96
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.70
LogP ≤ 52.96
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-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015
6-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyridazin-3-amine
CID 103112008
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
5-chloro-2-fluoro-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509081
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
6-chloro-3-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-one
CID 114582430
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
N-[(2-methyl-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 103111831

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The IUPAC name of 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine (CID 106196938) is 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is Cc1c(CNc2cc(Cl)ncn2)cccc1[N+](=O)[O-].
What is the InChIKey of 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
The InChIKey is WZIFGVOOOGYWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O2/c1-8-9(3-2-4-10(8)17(18)19)6-14-12-5-11(13)15-7-16-12/h2-5,7H,6H2,1H3,(H,14,15,16).
What are the key properties of 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine?
6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine has a molecular weight of 278.70 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine is sourced from PubChem (CID 106196938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).