4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

C16H25N5O3 — CID 51894223

IUPAC4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1nc(NC[C@@H]2CCCO2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O3/c1-11-14(21(22)23)15(19-12-6-3-2-4-7-12)20-16(18-11)17-10-13-8-5-9-24-13/h12-13H,2-10H2,1H3,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyBMMOGHHHEYEAFE-ZDUSSCGKSA-N
MW335.41 g/mol
LogP3.03
Rot. Bonds6

About 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine

4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (PubChem CID 51894223) has the molecular formula C16H25N5O3 and a molecular weight of 335.41 g/mol. Its IUPAC name is 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
PubChem CID51894223
Molecular FormulaC16H25N5O3
Molecular Weight335.41 g/mol
Exact Mass335.20
IUPAC Name4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
SMILESCc1nc(NC[C@@H]2CCCO2)nc(NC2CCCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C16H25N5O3/c1-11-14(21(22)23)15(19-12-6-3-2-4-7-12)20-16(18-11)17-10-13-8-5-9-24-13/h12-13H,2-10H2,1H3,(H2,17,18,19,20)/t13-/m0/s1
InChIKeyBMMOGHHHEYEAFE-ZDUSSCGKSA-N
XLogP3.03
TPSA102.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
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'}

Analyze 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-cyclohexyl-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40504069
2-N-cyclohexyl-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40602805
2-chloro-6-methyl-5-nitro-N-[[(2S)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147270
2-chloro-6-methyl-5-nitro-N-[[(2R)-oxolan-2-yl]methyl]pyrimidin-4-amine
CID 7147271
1,3-dimethyl-4-nitro-N-(oxolan-2-ylmethyl)pyrazol-5-amine
CID 43554263
5-nitro-N-(oxolan-2-ylmethyl)pyrimidin-2-amine
CID 61145596
2-N-(2-methoxyethyl)-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 40517568
4-N-(4-fluorophenyl)-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4,6-triamine
CID 7509536
5,6-dimethyl-N-(oxan-2-ylmethyl)-1,2,4-triazin-3-amine
CID 114448388
3-methyl-4-nitro-N-(oxolan-2-ylmethyl)-1-propan-2-ylpyrazol-5-amine
CID 66028676
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124762629
6-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 7530301

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine (CID 51894223) is 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is Cc1nc(NC[C@@H]2CCCO2)nc(NC2CCCCC2)c1[N+](=O)[O-].
What is the InChIKey of 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
The InChIKey is BMMOGHHHEYEAFE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N5O3/c1-11-14(21(22)23)15(19-12-6-3-2-4-7-12)20-16(18-11)17-10-13-8-5-9-24-13/h12-13H,2-10H2,1H3,(H2,17,18,19,20)/t13-/m0/s1.
What are the key properties of 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine?
4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine has a molecular weight of 335.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-6-methyl-5-nitro-2-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 51894223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).