5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine

C14H18N6O2 — CID 118709282

IUPAC5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(CCc2ccccc2)C[N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H18N6O2/c15-12-11(13(16)19-14(17)18-12)10(8-20(21)22)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H6,15,16,17,18,19)
InChIKeyPIEMQSDZGFXSJO-UHFFFAOYSA-N
MW302.34 g/mol
LogP1.22
Rot. Bonds6

About 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine

5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine (PubChem CID 118709282) has the molecular formula C14H18N6O2 and a molecular weight of 302.34 g/mol. Its IUPAC name is 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine
PubChem CID118709282
Molecular FormulaC14H18N6O2
Molecular Weight302.34 g/mol
Exact Mass302.15
IUPAC Name5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine
SMILESNc1nc(N)c(C(CCc2ccccc2)C[N+](=O)[O-])c(N)n1
InChIInChI=1S/C14H18N6O2/c15-12-11(13(16)19-14(17)18-12)10(8-20(21)22)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H6,15,16,17,18,19)
InChIKeyPIEMQSDZGFXSJO-UHFFFAOYSA-N
XLogP1.22
TPSA146.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.34
LogP ≤ 51.22
H-Bond Donors ≤ 53
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

5-Phenyl-2,4-pyrimidinediamine
CID 134761
N4-benzyl-N2-isobutyl-5-nitropyrimidine-2,4,6-triamine
CID 4571991
BW 49-371
CID 134619
N4-benzyl-N2,N2-dimethyl-5-nitropyrimidine-2,4,6-triamine
CID 3800987
2,4-Pyrimidinediamine, 6-((E)-2-(4-nitrophenyl)ethenyl)-5-(4-phenylbutyl)-
CID 5930201
5-(2-Nitro-1-phenylethyl)pyrimidine-2,4,6-triamine
CID 11391674
2,4-Diamino-5-(4-nitrobenzyl)pyrimidine
CID 14999830
5-[1-(4-Methylphenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 118709280
5-[1-(4-Fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 118709281
4-N-cyclohexyl-5-[1-(4-fluorophenyl)-2-nitroethyl]pyrimidine-2,4,6-triamine
CID 118709284
N2-benzyl-N4-methyl-5-nitropyrimidine-2,4,6-triamine
CID 3657058
4-N-benzyl-5-nitro-2-N-prop-2-enylpyrimidine-2,4,6-triamine
CID 3696019

Frequently Asked Questions

What is the IUPAC name of 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine (CID 118709282) is 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine is Nc1nc(N)c(C(CCc2ccccc2)C[N+](=O)[O-])c(N)n1.
What is the InChIKey of 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine?
The InChIKey is PIEMQSDZGFXSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O2/c15-12-11(13(16)19-14(17)18-12)10(8-20(21)22)7-6-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H6,15,16,17,18,19).
What are the key properties of 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine?
5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine has a molecular weight of 302.34 g/mol, XLogP of 1.22, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-nitro-4-phenylbutan-2-yl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 118709282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).