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

C19H24F2N6O2 — CID 11742057

IUPAC4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(F)cc3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
InChIKeyBTTRVTAXKXHUPL-UHFFFAOYSA-N
MW406.44 g/mol
LogP3.45
Rot. Bonds8

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

4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 11742057) has the molecular formula C19H24F2N6O2 and a molecular weight of 406.44 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID11742057
Molecular FormulaC19H24F2N6O2
Molecular Weight406.44 g/mol
Exact Mass406.19
IUPAC Name4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(CNc2nc(NCc3ccc(F)cc3F)ncc2[N+](=O)[O-])CC1
InChIInChI=1S/C19H24F2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26)
InChIKeyBTTRVTAXKXHUPL-UHFFFAOYSA-N
XLogP3.45
TPSA119.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.45
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'}

Analyze 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 11742057) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccc(F)cc3F)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is BTTRVTAXKXHUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2N6O2/c20-15-6-5-14(16(21)7-15)10-24-19-25-11-17(27(28)29)18(26-19)23-9-13-3-1-12(8-22)2-4-13/h5-7,11-13H,1-4,8-10,22H2,(H2,23,24,25,26).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 406.44 g/mol, XLogP of 3.45, 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-[(2,4-difluorophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 11742057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).