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

C19H25FN6O2 — CID 10045795

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25FN6O2/c20-16-7-5-15(6-8-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-3-1-13(9-21)2-4-14/h5-8,12-14H,1-4,9-11,21H2,(H2,22,23,24,25)
InChIKeyPZJOMNRCXPOSIR-UHFFFAOYSA-N
MW388.45 g/mol
LogP3.31
Rot. Bonds8

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10045795) has the molecular formula C19H25FN6O2 and a molecular weight of 388.45 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10045795
Molecular FormulaC19H25FN6O2
Molecular Weight388.45 g/mol
Exact Mass388.20
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25FN6O2/c20-16-7-5-15(6-8-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-3-1-13(9-21)2-4-14/h5-8,12-14H,1-4,9-11,21H2,(H2,22,23,24,25)
InChIKeyPZJOMNRCXPOSIR-UHFFFAOYSA-N
XLogP3.31
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.45
LogP ≤ 53.31
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-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10045795) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccc(F)cc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is PZJOMNRCXPOSIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN6O2/c20-16-7-5-15(6-8-16)11-23-19-24-12-17(26(27)28)18(25-19)22-10-14-3-1-13(9-21)2-4-14/h5-8,12-14H,1-4,9-11,21H2,(H2,22,23,24,25).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 388.45 g/mol, XLogP of 3.31, 8 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-[(4-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10045795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).