6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine

C16H28N6O2 — CID 4921998

IUPAC6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C16H28N6O2/c1-10(2)5-6-18-16-19-14(17)13(22(23)24)15(20-16)21-8-11(3)7-12(4)9-21/h10-12H,5-9H2,1-4H3,(H3,17,18,19,20)
InChIKeyWDIKYMQIYVKIDU-UHFFFAOYSA-N
MW336.44 g/mol
LogP2.91
Rot. Bonds6

About 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine

6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine (PubChem CID 4921998) has the molecular formula C16H28N6O2 and a molecular weight of 336.44 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
PubChem CID4921998
Molecular FormulaC16H28N6O2
Molecular Weight336.44 g/mol
Exact Mass336.23
IUPAC Name6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
SMILESCC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CC(C)CC(C)C2)n1
InChIInChI=1S/C16H28N6O2/c1-10(2)5-6-18-16-19-14(17)13(22(23)24)15(20-16)21-8-11(3)7-12(4)9-21/h10-12H,5-9H2,1-4H3,(H3,17,18,19,20)
InChIKeyWDIKYMQIYVKIDU-UHFFFAOYSA-N
XLogP2.91
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 52.91
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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Launch Full Analysis

Related Compounds

2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544645
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-2,4-diamine
CID 7544655
6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-2-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-2,4-diamine
CID 124762629
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
2-N-(3,4-dimethylphenyl)-6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7584196
2-N-(4-chlorophenyl)-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7523759
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095
6-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-N-(3-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 7530179
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
CID 3804247

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine (CID 4921998) is 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine is CC(C)CCNc1nc(N)c([N+](=O)[O-])c(N2CC(C)CC(C)C2)n1.
What is the InChIKey of 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is WDIKYMQIYVKIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N6O2/c1-10(2)5-6-18-16-19-14(17)13(22(23)24)15(20-16)21-8-11(3)7-12(4)9-21/h10-12H,5-9H2,1-4H3,(H3,17,18,19,20).
What are the key properties of 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine?
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 336.44 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4921998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).