6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine

C14H17N5O2 — CID 80811228

IUPAC6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c1-10(8-11-6-4-3-5-7-11)18-14-12(19(20)21)13(15-2)16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyYXYQNCYCKUZGAQ-UHFFFAOYSA-N
MW287.32 g/mol
LogP2.47
Rot. Bonds6

About 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine

6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine (PubChem CID 80811228) has the molecular formula C14H17N5O2 and a molecular weight of 287.32 g/mol. Its IUPAC name is 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
PubChem CID80811228
Molecular FormulaC14H17N5O2
Molecular Weight287.32 g/mol
Exact Mass287.14
IUPAC Name6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
SMILESCNc1ncnc(NC(C)Cc2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C14H17N5O2/c1-10(8-11-6-4-3-5-7-11)18-14-12(19(20)21)13(15-2)16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18)
InChIKeyYXYQNCYCKUZGAQ-UHFFFAOYSA-N
XLogP2.47
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 52.47
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-methyl-5-nitro-4-N-(4,4,4-trifluorobutan-2-yl)pyrimidine-4,6-diamine
CID 104854465
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
5-methyl-3-nitro-N-(1-phenylpropan-2-yl)pyridin-2-amine
CID 66279610
3-ethyl-1-methyl-4-nitro-N-(1-phenylpropan-2-yl)pyrazol-5-amine
CID 66016394
6-N-methyl-4-N-[1-(5-methylfuran-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 112726541
N-butan-2-yl-5-nitro-6-phenoxypyrimidin-4-amine
CID 22537387
5-methyl-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80830817
4-N-butan-2-yl-6-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 23487237
1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810374
4-N-(2-ethylphenyl)-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 23482591
6-chloro-N-(4-methylpentan-2-yl)-5-nitropyrimidin-4-amine
CID 62100858
4-N-[(3-fluorophenyl)methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 112726833

Frequently Asked Questions

What is the IUPAC name of 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine (CID 80811228) is 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine is CNc1ncnc(NC(C)Cc2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine?
The InChIKey is YXYQNCYCKUZGAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2/c1-10(8-11-6-4-3-5-7-11)18-14-12(19(20)21)13(15-2)16-9-17-14/h3-7,9-10H,8H2,1-2H3,(H2,15,16,17,18).
What are the key properties of 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine?
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine has a molecular weight of 287.32 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 80811228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).