2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

C23H28ClF3N6O3 — CID 91180390

IUPAC2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1(C2CCNC2)CCCCC1
InChIInChI=1S/C23H28ClF3N6O3/c24-17-4-5-19(36-23(25,26)27)15(10-17)11-29-21-30-13-18(33(34)35)20(32-21)31-14-22(7-2-1-3-8-22)16-6-9-28-12-16/h4-5,10,13,16,28H,1-3,6-9,11-12,14H2,(H2,29,30,31,32)
InChIKeyDAGGLVDHRFGUTE-UHFFFAOYSA-N
MW528.96 g/mol
LogP5.52
Rot. Bonds9

About 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine

2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (PubChem CID 91180390) has the molecular formula C23H28ClF3N6O3 and a molecular weight of 528.96 g/mol. Its IUPAC name is 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
PubChem CID91180390
Molecular FormulaC23H28ClF3N6O3
Molecular Weight528.96 g/mol
Exact Mass528.19
IUPAC Name2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1(C2CCNC2)CCCCC1
InChIInChI=1S/C23H28ClF3N6O3/c24-17-4-5-19(36-23(25,26)27)15(10-17)11-29-21-30-13-18(33(34)35)20(32-21)31-14-22(7-2-1-3-8-22)16-6-9-28-12-16/h4-5,10,13,16,28H,1-3,6-9,11-12,14H2,(H2,29,30,31,32)
InChIKeyDAGGLVDHRFGUTE-UHFFFAOYSA-N
XLogP5.52
TPSA114.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.96
LogP ≤ 55.52
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine (CID 91180390) is 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2cc(Cl)ccc2OC(F)(F)F)nc1NCC1(C2CCNC2)CCCCC1.
What is the InChIKey of 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
The InChIKey is DAGGLVDHRFGUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClF3N6O3/c24-17-4-5-19(36-23(25,26)27)15(10-17)11-29-21-30-13-18(33(34)35)20(32-21)31-14-22(7-2-1-3-8-22)16-6-9-28-12-16/h4-5,10,13,16,28H,1-3,6-9,11-12,14H2,(H2,29,30,31,32).
What are the key properties of 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine?
2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine has a molecular weight of 528.96 g/mol, XLogP of 5.52, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[5-chloro-2-(trifluoromethoxy)phenyl]methyl]-5-nitro-4-N-[(1-pyrrolidin-3-ylcyclohexyl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 91180390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).