6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

C21H29N7O2 — CID 3974713

IUPAC6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C1
InChIInChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)21-23-19(22)18(28(29)30)20(24-21)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)
InChIKeyWDNKTSCSAZDHDZ-UHFFFAOYSA-N
MW411.51 g/mol
LogP2.53
Rot. Bonds5

About 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine

6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (PubChem CID 3974713) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
PubChem CID3974713
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
SMILESCC1CCCN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C1
InChIInChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)21-23-19(22)18(28(29)30)20(24-21)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24)
InChIKeyWDNKTSCSAZDHDZ-UHFFFAOYSA-N
XLogP2.53
TPSA104.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'}

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Related Compounds

6-(4-benzylpiperazin-1-yl)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7542737
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3494968
6-(4-benzylpiperidin-1-yl)-2-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7530207
6-(azepan-1-yl)-2-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3649607
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 40504586
4-N-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3618804
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-5-nitropyrimidin-4-amine
CID 7586873

Frequently Asked Questions

What is the IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The IUPAC name of 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine (CID 3974713) is 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine.
What is the SMILES notation for 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The canonical SMILES for 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is CC1CCCN(c2nc(N)c([N+](=O)[O-])c(N3CCN(Cc4ccccc4)CC3)n2)C1.
What is the InChIKey of 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
The InChIKey is WDNKTSCSAZDHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-16-6-5-9-27(14-16)21-23-19(22)18(28(29)30)20(24-21)26-12-10-25(11-13-26)15-17-7-3-2-4-8-17/h2-4,7-8,16H,5-6,9-15H2,1H3,(H2,22,23,24).
What are the key properties of 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine?
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine has a molecular weight of 411.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine is sourced from PubChem (CID 3974713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).