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

C19H24ClFN6O2 — CID 10070914

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24ClFN6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)
InChIKeyTULYPBDZGVNOGX-UHFFFAOYSA-N
MW422.89 g/mol
LogP3.97
Rot. Bonds8

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10070914) has the molecular formula C19H24ClFN6O2 and a molecular weight of 422.89 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID10070914
Molecular FormulaC19H24ClFN6O2
Molecular Weight422.89 g/mol
Exact Mass422.16
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24ClFN6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26)
InChIKeyTULYPBDZGVNOGX-UHFFFAOYSA-N
XLogP3.97
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.89
LogP ≤ 53.97
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-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 10070914) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3cccc(Cl)c3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is TULYPBDZGVNOGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClFN6O2/c20-15-3-1-2-14(17(15)21)10-24-19-25-11-16(27(28)29)18(26-19)23-9-13-6-4-12(8-22)5-7-13/h1-3,11-13H,4-10,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 422.89 g/mol, XLogP of 3.97, 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-[(3-chloro-2-fluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10070914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).