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

C19H25BrN6O2 — CID 68801500

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3ccc(Br)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25BrN6O2/c20-15-7-5-14(6-8-15)11-23-19-24-16(17(26(27)28)18(22)25-19)9-12-1-3-13(10-21)4-2-12/h5-8,12-13H,1-4,9-11,21H2,(H3,22,23,24,25)
InChIKeyKIQZYDARTKWIBD-UHFFFAOYSA-N
MW449.35 g/mol
LogP3.65
Rot. Bonds7

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

6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68801500) has the molecular formula C19H25BrN6O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68801500
Molecular FormulaC19H25BrN6O2
Molecular Weight449.35 g/mol
Exact Mass448.12
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3ccc(Br)cc3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C19H25BrN6O2/c20-15-7-5-14(6-8-15)11-23-19-24-16(17(26(27)28)18(22)25-19)9-12-1-3-13(10-21)4-2-12/h5-8,12-13H,1-4,9-11,21H2,(H3,22,23,24,25)
InChIKeyKIQZYDARTKWIBD-UHFFFAOYSA-N
XLogP3.65
TPSA132.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.35
LogP ≤ 53.65
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-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine (CID 68801500) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCc3ccc(Br)cc3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is KIQZYDARTKWIBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrN6O2/c20-15-7-5-14(6-8-15)11-23-19-24-16(17(26(27)28)18(22)25-19)9-12-1-3-13(10-21)4-2-12/h5-8,12-13H,1-4,9-11,21H2,(H3,22,23,24,25).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 449.35 g/mol, XLogP of 3.65, 7 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-[(4-bromophenyl)methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68801500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).