6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine

C22H26N6O2 — CID 68802352

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(Nc3cccc4ccccc34)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N6O2/c23-13-15-10-8-14(9-11-15)12-19-20(28(29)30)21(24)27-22(26-19)25-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13,23H2,(H3,24,25,26,27)
InChIKeyDPNDRDFPAMJGAS-UHFFFAOYSA-N
MW406.49 g/mol
LogP4.17
Rot. Bonds6

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine (PubChem CID 68802352) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
PubChem CID68802352
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(Nc3cccc4ccccc34)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C22H26N6O2/c23-13-15-10-8-14(9-11-15)12-19-20(28(29)30)21(24)27-22(26-19)25-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13,23H2,(H3,24,25,26,27)
InChIKeyDPNDRDFPAMJGAS-UHFFFAOYSA-N
XLogP4.17
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 54.17
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine (CID 68802352) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine is NCC1CCC(Cc2nc(Nc3cccc4ccccc34)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
The InChIKey is DPNDRDFPAMJGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c23-13-15-10-8-14(9-11-15)12-19-20(28(29)30)21(24)27-22(26-19)25-18-7-3-5-16-4-1-2-6-17(16)18/h1-7,14-15H,8-13,23H2,(H3,24,25,26,27).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine has a molecular weight of 406.49 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-naphthalen-1-yl-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68802352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).