4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

C14H18N6O3 — CID 23480956

IUPAC4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(Nc2cccc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9-5-4-6-11(17-9)19-14-12(20(21)22)13(15-8-16-14)18-10(2)7-23-3/h4-6,8,10H,7H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyCDPXJGYFNLLDKN-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.28
Rot. Bonds7

About 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine

4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23480956) has the molecular formula C14H18N6O3 and a molecular weight of 318.34 g/mol. Its IUPAC name is 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
PubChem CID23480956
Molecular FormulaC14H18N6O3
Molecular Weight318.34 g/mol
Exact Mass318.14
IUPAC Name4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
SMILESCOCC(C)Nc1ncnc(Nc2cccc(C)n2)c1[N+](=O)[O-]
InChIInChI=1S/C14H18N6O3/c1-9-5-4-6-11(17-9)19-14-12(20(21)22)13(15-8-16-14)18-10(2)7-23-3/h4-6,8,10H,7H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyCDPXJGYFNLLDKN-UHFFFAOYSA-N
XLogP2.28
TPSA115.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2,5-difluorophenyl)-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538641
4-N-(6-methyl-2-pyridinyl)-6-N-(2-methylquinolin-8-yl)-5-nitropyrimidine-4,6-diamine
CID 23480836
4-N-cyclopentyl-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480950
6-N-(3,4-dimethylphenyl)-4-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine
CID 23480767
6-(3,5-dimethylpyrazol-1-yl)-N-(1-methoxypropan-2-yl)-5-nitropyrimidin-4-amine
CID 22538924
6-N-cycloheptyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 22538876
2-methoxy-N'-[6-[(6-methyl-2-pyridinyl)amino]-5-nitropyrimidin-4-yl]benzohydrazide
CID 23480902
6-N-hexadecyl-4-N-(1-methoxypropan-2-yl)-5-nitropyrimidine-4,6-diamine
CID 23494567
4-N-(6-methyl-2-pyridinyl)-5-nitro-6-N-(2-thiophen-2-ylethyl)pyrimidine-4,6-diamine
CID 23480975
N-(6-methyl-2-pyridinyl)-5-nitro-6-pyridin-3-yloxypyrimidin-4-amine
CID 23480933
6-(3,4-dimethylphenoxy)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480966
6-(4-methylpiperazin-1-yl)-N-(6-methyl-2-pyridinyl)-5-nitropyrimidin-4-amine
CID 23480793

Frequently Asked Questions

What is the IUPAC name of 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine (CID 23480956) is 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is COCC(C)Nc1ncnc(Nc2cccc(C)n2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is CDPXJGYFNLLDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O3/c1-9-5-4-6-11(17-9)19-14-12(20(21)22)13(15-8-16-14)18-10(2)7-23-3/h4-6,8,10H,7H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine?
4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 318.34 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1-methoxypropan-2-yl)-6-N-(6-methyl-2-pyridinyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23480956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).