5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

C24H31F3N6O3 — CID 69277692

IUPAC5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC(OC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H31F3N6O3/c25-24(26,27)36-22(18-7-3-1-4-8-18)31-23-29-16-20(33(34)35)21(30-23)28-15-17-9-11-19(12-10-17)32-13-5-2-6-14-32/h1,3-4,7-8,16-17,19,22H,2,5-6,9-15H2,(H2,28,29,30,31)
InChIKeyOVCMXOYMHJIBGS-UHFFFAOYSA-N
MW508.55 g/mol
LogP5.49
Rot. Bonds9

About 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (PubChem CID 69277692) has the molecular formula C24H31F3N6O3 and a molecular weight of 508.55 g/mol. Its IUPAC name is 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
PubChem CID69277692
Molecular FormulaC24H31F3N6O3
Molecular Weight508.55 g/mol
Exact Mass508.24
IUPAC Name5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NC(OC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CCCCC2)CC1
InChIInChI=1S/C24H31F3N6O3/c25-24(26,27)36-22(18-7-3-1-4-8-18)31-23-29-16-20(33(34)35)21(30-23)28-15-17-9-11-19(12-10-17)32-13-5-2-6-14-32/h1,3-4,7-8,16-17,19,22H,2,5-6,9-15H2,(H2,28,29,30,31)
InChIKeyOVCMXOYMHJIBGS-UHFFFAOYSA-N
XLogP5.49
TPSA105.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (CID 69277692) is 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NC(OC(F)(F)F)c2ccccc2)nc1NCC1CCC(N2CCCCC2)CC1.
What is the InChIKey of 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is OVCMXOYMHJIBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F3N6O3/c25-24(26,27)36-22(18-7-3-1-4-8-18)31-23-29-16-20(33(34)35)21(30-23)28-15-17-9-11-19(12-10-17)32-13-5-2-6-14-32/h1,3-4,7-8,16-17,19,22H,2,5-6,9-15H2,(H2,28,29,30,31).
What are the key properties of 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 508.55 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 69277692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).