2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

C15H17FN6O3 — CID 41035169

IUPAC2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2F)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-15-20-13(17)12(22(23)24)14(21-15)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21)/t9-/m1/s1
InChIKeyMYTCDJUJPRBGTR-SECBINFHSA-N
MW348.34 g/mol
LogP2.44
Rot. Bonds6

About 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (PubChem CID 41035169) has the molecular formula C15H17FN6O3 and a molecular weight of 348.34 g/mol. Its IUPAC name is 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
PubChem CID41035169
Molecular FormulaC15H17FN6O3
Molecular Weight348.34 g/mol
Exact Mass348.13
IUPAC Name2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccccc2F)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-15-20-13(17)12(22(23)24)14(21-15)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21)/t9-/m1/s1
InChIKeyMYTCDJUJPRBGTR-SECBINFHSA-N
XLogP2.44
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.34
LogP ≤ 52.44
H-Bond Donors ≤ 53
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'}

Analyze 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine with MolForge

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Related Compounds

2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7463061
2-N-(3-methylphenyl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
2-N-(2-fluorophenyl)-4-N-[[(2S)-oxolan-2-yl]methyl]quinazoline-2,4-diamine
CID 705353
4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
4-N-benzyl-2-N-(2-fluorophenyl)-5-nitropyrimidine-2,4,6-triamine
CID 4542983
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
4-N-(2,4-difluorophenyl)-5-nitro-6-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 23481630

Frequently Asked Questions

What is the IUPAC name of 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (CID 41035169) is 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is Nc1nc(Nc2ccccc2F)nc(NC[C@H]2CCCO2)c1[N+](=O)[O-].
What is the InChIKey of 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The InChIKey is MYTCDJUJPRBGTR-SECBINFHSA-N. The full InChI is InChI=1S/C15H17FN6O3/c16-10-5-1-2-6-11(10)19-15-20-13(17)12(22(23)24)14(21-15)18-8-9-4-3-7-25-9/h1-2,5-6,9H,3-4,7-8H2,(H4,17,18,19,20,21)/t9-/m1/s1.
What are the key properties of 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine has a molecular weight of 348.34 g/mol, XLogP of 2.44, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 41035169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).