2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine

C12H13N5O3 — CID 21077397

IUPAC2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2OC)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-11-9(17(18)19)7-14-12(16-11)15-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyDRDJRRPEBGDLFB-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.18
Rot. Bonds5

About 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine

2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine (PubChem CID 21077397) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
PubChem CID21077397
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine
SMILESCNc1nc(Nc2ccccc2OC)ncc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-13-11-9(17(18)19)7-14-12(16-11)15-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H2,13,14,15,16)
InChIKeyDRDJRRPEBGDLFB-UHFFFAOYSA-N
XLogP2.18
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.18
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine (CID 21077397) is 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine is CNc1nc(Nc2ccccc2OC)ncc1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
The InChIKey is DRDJRRPEBGDLFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-13-11-9(17(18)19)7-14-12(16-11)15-8-5-3-4-6-10(8)20-2/h3-7H,1-2H3,(H2,13,14,15,16).
What are the key properties of 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine?
2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine has a molecular weight of 275.27 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-methoxyphenyl)-4-N-methyl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 21077397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).