6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

C20H26F2N6O3 — CID 68799930

IUPAC6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3cccc(OC(F)F)c3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H26F2N6O3/c21-19(22)31-15-3-1-2-14(8-15)11-25-20-26-16(17(28(29)30)18(24)27-20)9-12-4-6-13(10-23)7-5-12/h1-3,8,12-13,19H,4-7,9-11,23H2,(H3,24,25,26,27)
InChIKeyVNIAWGDTZMULKP-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.49
Rot. Bonds9

About 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine

6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 68799930) has the molecular formula C20H26F2N6O3 and a molecular weight of 436.46 g/mol. Its IUPAC name is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
PubChem CID68799930
Molecular FormulaC20H26F2N6O3
Molecular Weight436.46 g/mol
Exact Mass436.20
IUPAC Name6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
SMILESNCC1CCC(Cc2nc(NCc3cccc(OC(F)F)c3)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C20H26F2N6O3/c21-19(22)31-15-3-1-2-14(8-15)11-25-20-26-16(17(28(29)30)18(24)27-20)9-12-4-6-13(10-23)7-5-12/h1-3,8,12-13,19H,4-7,9-11,23H2,(H3,24,25,26,27)
InChIKeyVNIAWGDTZMULKP-UHFFFAOYSA-N
XLogP3.49
TPSA142.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine with MolForge

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Related Compounds

6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 68799576
6-[[4-(aminomethyl)cyclohexyl]methyl]-5-nitro-2-N-(4-phenylbutyl)pyrimidine-2,4-diamine
CID 68800348
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-chlorophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69058129
6-[(4-aminocyclohexyl)methyl]-2-N-[(2-methylphenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 69061239
6-[(4-aminocyclohexyl)methyl]-2-N-[[2-chloro-3-(dimethylamino)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 69056866
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-6-[(3-aminophenyl)methyl]-5-nitropyrimidine-2,4-diamine
CID 68798660
3-N-[[3-(difluoromethoxy)phenyl]methyl]-5-iodopyridine-2,3-diamine
CID 138522608
2-[3-(difluoromethoxy)phenyl]ethanamine
CID 45091388
2-N-benzyl-4-N-(3-methylphenyl)-5-nitropyrimidine-2,4,6-triamine
CID 3681577
4-N-[(3-fluorophenyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80771132

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 68799930) is 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(Cc2nc(NCc3cccc(OC(F)F)c3)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is VNIAWGDTZMULKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O3/c21-19(22)31-15-3-1-2-14(8-15)11-25-20-26-16(17(28(29)30)18(24)27-20)9-12-4-6-13(10-23)7-5-12/h1-3,8,12-13,19H,4-7,9-11,23H2,(H3,24,25,26,27).
What are the key properties of 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 436.46 g/mol, XLogP of 3.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[3-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 68799930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).