4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine

C11H12N6O2 — CID 80831700

IUPAC4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N6O2/c1-7-2-3-8(4-13-7)5-14-11-9(17(18)19)10(12)15-6-16-11/h2-4,6H,5H2,1H3,(H3,12,14,15,16)
InChIKeyBKJIPLGHEKVRNS-UHFFFAOYSA-N
MW260.26 g/mol
LogP1.28
Rot. Bonds4

About 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine

4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 80831700) has the molecular formula C11H12N6O2 and a molecular weight of 260.26 g/mol. Its IUPAC name is 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
PubChem CID80831700
Molecular FormulaC11H12N6O2
Molecular Weight260.26 g/mol
Exact Mass260.10
IUPAC Name4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
SMILESCc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cn1
InChIInChI=1S/C11H12N6O2/c1-7-2-3-8(4-13-7)5-14-11-9(17(18)19)10(12)15-6-16-11/h2-4,6H,5H2,1H3,(H3,12,14,15,16)
InChIKeyBKJIPLGHEKVRNS-UHFFFAOYSA-N
XLogP1.28
TPSA119.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.26
LogP ≤ 51.28
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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Related Compounds

4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
5-nitro-4-N-(thiophen-3-ylmethyl)pyrimidine-4,6-diamine
CID 80827948
4-N-[[4-[4-(4-methylphenyl)-1,3-thiazol-2-yl]phenyl]methyl]-5-nitropyrimidine-4,6-diamine
CID 108775747
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
6-hydrazinyl-5-nitro-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 23481340
4-N,4-N-dimethyl-5-nitro-6-N-(pyridin-3-ylmethyl)pyrimidine-4,6-diamine
CID 23481243
4-N-[(6-methyl-3-pyridinyl)methyl]pyrimidine-4,5-diamine
CID 79918373
4-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80807868
4-N-[(1-methylpyrazol-3-yl)methyl]-5-nitropyrimidine-4,6-diamine
CID 82875706
1,3-dimethyl-N-[(6-methyl-3-pyridinyl)methyl]-4-nitropyrazol-5-amine
CID 60965735

Frequently Asked Questions

What is the IUPAC name of 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine (CID 80831700) is 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine is Cc1ccc(CNc2ncnc(N)c2[N+](=O)[O-])cn1.
What is the InChIKey of 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is BKJIPLGHEKVRNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N6O2/c1-7-2-3-8(4-13-7)5-14-11-9(17(18)19)10(12)15-6-16-11/h2-4,6H,5H2,1H3,(H3,12,14,15,16).
What are the key properties of 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine?
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 260.26 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 80831700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).