5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

C19H23F3N6O2S — CID 150862296

IUPAC5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2SCC(F)(F)F)nc1NCC1CCNCC1
InChIInChI=1S/C19H23F3N6O2S/c20-19(21,22)12-31-16-4-2-1-3-14(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-13-5-7-23-8-6-13/h1-4,11,13,23H,5-10,12H2,(H2,24,25,26,27)
InChIKeyKSHKAUXAAVKFQH-UHFFFAOYSA-N
MW456.49 g/mol
LogP4.06
Rot. Bonds9

About 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine

5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 150862296) has the molecular formula C19H23F3N6O2S and a molecular weight of 456.49 g/mol. Its IUPAC name is 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID150862296
Molecular FormulaC19H23F3N6O2S
Molecular Weight456.49 g/mol
Exact Mass456.16
IUPAC Name5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESO=[N+]([O-])c1cnc(NCc2ccccc2SCC(F)(F)F)nc1NCC1CCNCC1
InChIInChI=1S/C19H23F3N6O2S/c20-19(21,22)12-31-16-4-2-1-3-14(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-13-5-7-23-8-6-13/h1-4,11,13,23H,5-10,12H2,(H2,24,25,26,27)
InChIKeyKSHKAUXAAVKFQH-UHFFFAOYSA-N
XLogP4.06
TPSA105.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.06
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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Related Compounds

2-N-(naphthalen-1-ylmethyl)-5-nitro-4-N-(piperidin-4-ylmethyl)pyrimidine-2,4-diamine
CID 10046040
N-(piperidin-4-ylmethyl)-2-(2,2,2-trifluoroethylsulfanyl)aniline
CID 79707998
[4-[[[2-[(3-bromo-2-chlorophenyl)methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 69151135
(2S)-N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]pyrrolidine-2-carboxamide
CID 69337617
(2S)-2-[[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]amino]-3-phenylpropanal
CID 91195129
5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]-4-N-[[4-[[2-(trifluoromethyl)-3-pyridinyl]methylamino]cyclohexyl]methyl]pyrimidine-2,4-diamine
CID 87762649
5-nitro-2-N-[phenyl(trifluoromethoxy)methyl]-4-N-[(4-piperidin-1-ylcyclohexyl)methyl]pyrimidine-2,4-diamine
CID 69277692
[3-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]phenyl]methanesulfonamide
CID 140540666
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;dichloromethane;methane;methanesulfonyl chloride;N-[4-[[[5-nitro-2-[[2-(trifluoromethoxy)phenyl]methylamino]pyrimidin-4-yl]amino]methyl]cyclohexyl]methanesulfonamide
CID 160837774
4-N-[(4-aminocyclohexyl)methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;4-N-[[4-(benzylamino)cyclohexyl]methyl]-5-nitro-2-N-[[2-(trifluoromethoxy)phenyl]methyl]pyrimidine-2,4-diamine;bromomethylbenzene;methane
CID 158204223
[4-[[[2-[[3-[6-(aminomethyl)-3-pyridinyl]-2-methylphenyl]methylamino]-5-nitropyrimidin-4-yl]amino]methyl]cyclohexyl]methanol
CID 24768704
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
CID 10094557

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 150862296) is 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is O=[N+]([O-])c1cnc(NCc2ccccc2SCC(F)(F)F)nc1NCC1CCNCC1.
What is the InChIKey of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is KSHKAUXAAVKFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N6O2S/c20-19(21,22)12-31-16-4-2-1-3-14(16)10-25-18-26-11-15(28(29)30)17(27-18)24-9-13-5-7-23-8-6-13/h1-4,11,13,23H,5-10,12H2,(H2,24,25,26,27).
What are the key properties of 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine?
5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 456.49 g/mol, XLogP of 4.06, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(piperidin-4-ylmethyl)-2-N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 150862296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).