4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

C20H27FN6O2 — CID 10386385

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27FN6O2/c21-17-3-1-2-14(10-17)8-9-23-20-25-13-18(27(28)29)19(26-20)24-12-16-6-4-15(11-22)5-7-16/h1-3,10,13,15-16H,4-9,11-12,22H2,(H2,23,24,25,26)
InChIKeyWSQBNABVOGQVPU-UHFFFAOYSA-N
MW402.47 g/mol
LogP3.36
Rot. Bonds9

About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10386385) has the molecular formula C20H27FN6O2 and a molecular weight of 402.47 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10386385
Molecular FormulaC20H27FN6O2
Molecular Weight402.47 g/mol
Exact Mass402.22
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H27FN6O2/c21-17-3-1-2-14(10-17)8-9-23-20-25-13-18(27(28)29)19(26-20)24-12-16-6-4-15(11-22)5-7-16/h1-3,10,13,15-16H,4-9,11-12,22H2,(H2,23,24,25,26)
InChIKeyWSQBNABVOGQVPU-UHFFFAOYSA-N
XLogP3.36
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.47
LogP ≤ 53.36
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 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine (CID 10386385) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCCc3cccc(F)c3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is WSQBNABVOGQVPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O2/c21-17-3-1-2-14(10-17)8-9-23-20-25-13-18(27(28)29)19(26-20)24-12-16-6-4-15(11-22)5-7-16/h1-3,10,13,15-16H,4-9,11-12,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 402.47 g/mol, XLogP of 3.36, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[2-(3-fluorophenyl)ethyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10386385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).