4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine

C16H26N6O2 — CID 40626875

IUPAC4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
SMILESC[C@@H]1CCCN(c2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)C1
InChIInChI=1S/C16H26N6O2/c1-11-6-5-9-21(10-11)16-19-14(17)13(22(23)24)15(20-16)18-12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H3,17,18,19,20)/t11-/m1/s1
InChIKeyKNQBBTKPWIZSHK-LLVKDONJSA-N
MW334.42 g/mol
LogP2.95
Rot. Bonds4

About 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine

4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine (PubChem CID 40626875) has the molecular formula C16H26N6O2 and a molecular weight of 334.42 g/mol. Its IUPAC name is 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
PubChem CID40626875
Molecular FormulaC16H26N6O2
Molecular Weight334.42 g/mol
Exact Mass334.21
IUPAC Name4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
SMILESC[C@@H]1CCCN(c2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)C1
InChIInChI=1S/C16H26N6O2/c1-11-6-5-9-21(10-11)16-19-14(17)13(22(23)24)15(20-16)18-12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H3,17,18,19,20)/t11-/m1/s1
InChIKeyKNQBBTKPWIZSHK-LLVKDONJSA-N
XLogP2.95
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.95
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'}

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Related Compounds

4-N-cyclohexyl-5-nitro-2-pyrrolidin-1-ylpyrimidine-4,6-diamine
CID 3807592
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-(3-methylpiperidin-1-yl)-5-nitro-4-N-(oxolan-2-ylmethyl)pyrimidine-4,6-diamine
CID 3825663
2-(4-benzylpiperidin-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 3701596
2-(4-benzylpiperazin-4-ium-1-yl)-4-N-cyclohexyl-5-nitropyrimidine-4,6-diamine
CID 7179620
6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3649607
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
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
2-N-cyclohexyl-6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidine-2,4-diamine
CID 40626880

Frequently Asked Questions

What is the IUPAC name of 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine (CID 40626875) is 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine is C[C@@H]1CCCN(c2nc(N)c([N+](=O)[O-])c(NC3CCCCC3)n2)C1.
What is the InChIKey of 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is KNQBBTKPWIZSHK-LLVKDONJSA-N. The full InChI is InChI=1S/C16H26N6O2/c1-11-6-5-9-21(10-11)16-19-14(17)13(22(23)24)15(20-16)18-12-7-3-2-4-8-12/h11-12H,2-10H2,1H3,(H3,17,18,19,20)/t11-/m1/s1.
What are the key properties of 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 334.42 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-cyclohexyl-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 40626875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).