6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine

C12H13N5O3 — CID 114701012

IUPAC6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ncnc(NCc2ccncc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-5-13-4-3-9(8)6-14-11-10(17(18)19)12(20-2)16-7-15-11/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyMVNTUTOJWUPIKU-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.71
Rot. Bonds5

About 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine

6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine (PubChem CID 114701012) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
PubChem CID114701012
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine
SMILESCOc1ncnc(NCc2ccncc2C)c1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-5-13-4-3-9(8)6-14-11-10(17(18)19)12(20-2)16-7-15-11/h3-5,7H,6H2,1-2H3,(H,14,15,16)
InChIKeyMVNTUTOJWUPIKU-UHFFFAOYSA-N
XLogP1.71
TPSA103.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.71
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'}

Analyze 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-N-[(4-methyl-3-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114956616
6-methyl-N-[(3-methyl-4-pyridinyl)methyl]-3-nitropyridin-2-amine
CID 114700820
6-methoxy-N-(3-methyl-2-propan-2-ylbutyl)-5-nitropyrimidin-4-amine
CID 102914130
6-butoxy-5-nitro-N-(pyridin-4-ylmethyl)pyrimidin-4-amine
CID 82454654
6-methoxy-5-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)pyrimidin-4-amine
CID 114694645
6-(3,4-dimethylphenoxy)-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481419
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-6-methoxy-5-nitropyrimidin-4-amine
CID 106303488
1-[(6-methoxy-5-nitropyrimidin-4-yl)amino]butan-2-ol
CID 113492280
3-[(6-methoxy-5-nitropyrimidin-4-yl)amino]-2,2-dimethylpropanoic acid
CID 113307924
N-[(3-methyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydroquinazolin-4-amine
CID 114700770
3-ethyl-1-methyl-N-[(3-methyl-4-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 114701038
N-[(3-methyl-4-pyridinyl)methyl]thieno[2,3-d]pyrimidin-4-amine
CID 114701023

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine?
The IUPAC name of 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine (CID 114701012) is 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine is COc1ncnc(NCc2ccncc2C)c1[N+](=O)[O-].
What is the InChIKey of 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine?
The InChIKey is MVNTUTOJWUPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-5-13-4-3-9(8)6-14-11-10(17(18)19)12(20-2)16-7-15-11/h3-5,7H,6H2,1-2H3,(H,14,15,16).
What are the key properties of 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine?
6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine has a molecular weight of 275.27 g/mol, XLogP of 1.71, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-N-[(3-methyl-4-pyridinyl)methyl]-5-nitropyrimidin-4-amine is sourced from PubChem (CID 114701012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).