2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine

C12H13N5O2 — CID 103113864

IUPAC2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNc2nccc(N)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-8-9(3-2-4-10(8)17(18)19)7-15-12-14-6-5-11(13)16-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
InChIKeyDGNRHZQEVOLHLI-UHFFFAOYSA-N
MW259.27 g/mol
LogP1.89
Rot. Bonds4

About 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine

2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine (PubChem CID 103113864) has the molecular formula C12H13N5O2 and a molecular weight of 259.27 g/mol. Its IUPAC name is 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
PubChem CID103113864
Molecular FormulaC12H13N5O2
Molecular Weight259.27 g/mol
Exact Mass259.11
IUPAC Name2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine
SMILESCc1c(CNc2nccc(N)n2)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O2/c1-8-9(3-2-4-10(8)17(18)19)7-15-12-14-6-5-11(13)16-12/h2-6H,7H2,1H3,(H3,13,14,15,16)
InChIKeyDGNRHZQEVOLHLI-UHFFFAOYSA-N
XLogP1.89
TPSA106.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.27
LogP ≤ 51.89
H-Bond Donors ≤ 52
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

6-N-[(2-methyl-3-nitrophenyl)methyl]pyridine-2,6-diamine
CID 103113863
4-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-2-amine
CID 103111788
2-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 103112013
N-[(2-methyl-3-nitrophenyl)methyl]-5-nitropyrimidin-2-amine
CID 103111976
1-(2-methyl-3-nitrophenyl)-N-[(2-methylpyrimidin-4-yl)methyl]methanamine
CID 61015565
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
1-ethyl-N-[(2-methyl-3-nitrophenyl)methyl]imidazol-2-amine
CID 103111946
2-chloro-5-methyl-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidin-4-amine
CID 106196949
6-ethoxy-N-[(2-methyl-3-nitrophenyl)methyl]pyridin-2-amine
CID 103112015
2-N-[(4-nitrophenyl)methyl]pyrimidine-2,4-diamine
CID 116795542

Frequently Asked Questions

What is the IUPAC name of 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine (CID 103113864) is 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine is Cc1c(CNc2nccc(N)n2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is DGNRHZQEVOLHLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2/c1-8-9(3-2-4-10(8)17(18)19)7-15-12-14-6-5-11(13)16-12/h2-6H,7H2,1H3,(H3,13,14,15,16).
What are the key properties of 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine?
2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 259.27 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(2-methyl-3-nitrophenyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 103113864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).