N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine

C12H11N5O4 — CID 103111976

IUPACN-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1c(CNc2ncc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-8-9(3-2-4-11(8)17(20)21)5-13-12-14-6-10(7-15-12)16(18)19/h2-4,6-7H,5H2,1H3,(H,13,14,15)
InChIKeyZADDNSRGZADOPN-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.21
Rot. Bonds5

About N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine

N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine (PubChem CID 103111976) has the molecular formula C12H11N5O4 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound NameN-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
PubChem CID103111976
Molecular FormulaC12H11N5O4
Molecular Weight289.25 g/mol
Exact Mass289.08
IUPAC NameN-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
SMILESCc1c(CNc2ncc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O4/c1-8-9(3-2-4-11(8)17(20)21)5-13-12-14-6-10(7-15-12)16(18)19/h2-4,6-7H,5H2,1H3,(H,13,14,15)
InChIKeyZADDNSRGZADOPN-UHFFFAOYSA-N
XLogP2.21
TPSA124.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 103113864
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitropyridin-4-amine
CID 103112027
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
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
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
3-iodo-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509056
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine?
The IUPAC name of N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine (CID 103111976) is N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine is Cc1c(CNc2ncc([N+](=O)[O-])cn2)cccc1[N+](=O)[O-].
What is the InChIKey of N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine?
The InChIKey is ZADDNSRGZADOPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4/c1-8-9(3-2-4-11(8)17(20)21)5-13-12-14-6-10(7-15-12)16(18)19/h2-4,6-7H,5H2,1H3,(H,13,14,15).
What are the key properties of N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine?
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine has a molecular weight of 289.25 g/mol, XLogP of 2.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 103111976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).