2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

C16H20N6O3 — CID 7463061

IUPAC2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NC[C@H]3CCCO3)n2)c1
InChIInChI=1S/C16H20N6O3/c1-10-4-2-5-11(8-10)19-16-20-14(17)13(22(23)24)15(21-16)18-9-12-6-3-7-25-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H4,17,18,19,20,21)/t12-/m1/s1
InChIKeyQSHBFIDVPKYTFJ-GFCCVEGCSA-N
MW344.38 g/mol
LogP2.61
Rot. Bonds6

About 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine

2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (PubChem CID 7463061) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
PubChem CID7463061
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
SMILESCc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NC[C@H]3CCCO3)n2)c1
InChIInChI=1S/C16H20N6O3/c1-10-4-2-5-11(8-10)19-16-20-14(17)13(22(23)24)15(21-16)18-9-12-6-3-7-25-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H4,17,18,19,20,21)/t12-/m1/s1
InChIKeyQSHBFIDVPKYTFJ-GFCCVEGCSA-N
XLogP2.61
TPSA128.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 52.61
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-(3-methylphenyl)-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-(oxolan-2-ylmethyl)pyrimidine-2,4,6-triamine
CID 3820235
2-N-(2-fluorophenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 41035169
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
4-N-(2-methoxyphenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509656
4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 7498947
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
2-(azepan-1-yl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 7559911
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 40504136

Frequently Asked Questions

What is the IUPAC name of 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine (CID 7463061) is 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is Cc1cccc(Nc2nc(N)c([N+](=O)[O-])c(NC[C@H]3CCCO3)n2)c1.
What is the InChIKey of 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
The InChIKey is QSHBFIDVPKYTFJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-10-4-2-5-11(8-10)19-16-20-14(17)13(22(23)24)15(21-16)18-9-12-6-3-7-25-12/h2,4-5,8,12H,3,6-7,9H2,1H3,(H4,17,18,19,20,21)/t12-/m1/s1.
What are the key properties of 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine?
2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine has a molecular weight of 344.38 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3-methylphenyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine is sourced from PubChem (CID 7463061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).