N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide

C16H18F3N5O2S — CID 145025585

IUPACN-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide
SMILESCNc1ccc(Nc2ncc(C(F)(F)F)c(NS(C)=O)n2)cc1CCC=O
InChIInChI=1S/C16H18F3N5O2S/c1-20-13-6-5-11(8-10(13)4-3-7-25)22-15-21-9-12(16(17,18)19)14(23-15)24-27(2)26/h5-9,20H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyJVDCQHXQGCDBGI-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.12
Rot. Bonds8

About N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide

N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide (PubChem CID 145025585) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide.

Molecular Properties

Compound NameN-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide
PubChem CID145025585
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC NameN-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide
SMILESCNc1ccc(Nc2ncc(C(F)(F)F)c(NS(C)=O)n2)cc1CCC=O
InChIInChI=1S/C16H18F3N5O2S/c1-20-13-6-5-11(8-10(13)4-3-7-25)22-15-21-9-12(16(17,18)19)14(23-15)24-27(2)26/h5-9,20H,3-4H2,1-2H3,(H2,21,22,23,24)
InChIKeyJVDCQHXQGCDBGI-UHFFFAOYSA-N
XLogP3.12
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[2-methanimidoyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]anilino]acetonitrile
CID 174320017
2-N-[2-ethyl-4-[2-(methylamino)ethylamino]phenyl]-4-N-pentyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203977
2-N-(1,1-dioxo-1-benzothiophen-5-yl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 178006847
4-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 174917876
2-N-(3,4-dichlorophenyl)-4-N-[2-(methylamino)ethyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 67210283
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-methylpropanamide
CID 21081191
N-[2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide;hydrochloride
CID 21080443
3-[[2-(3-ethyl-4-propylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-3-phenylpropan-1-ol
CID 167116172
2-[[2-(3,4-dichloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]-2-methylpropan-1-ol
CID 67210233
N-[4-[[4-[3-(cyanomethyl)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylphenyl]acetamide
CID 156831783
N-[2-[[2-(3-acetamidoanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21081200
N-[2-[[2-(4-bromo-3-chloroanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
CID 21080712

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide?
The IUPAC name of N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide (CID 145025585) is N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide.
What is the SMILES notation for N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide?
The canonical SMILES for N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide is CNc1ccc(Nc2ncc(C(F)(F)F)c(NS(C)=O)n2)cc1CCC=O.
What is the InChIKey of N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide?
The InChIKey is JVDCQHXQGCDBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-20-13-6-5-11(8-10(13)4-3-7-25)22-15-21-9-12(16(17,18)19)14(23-15)24-27(2)26/h5-9,20H,3-4H2,1-2H3,(H2,21,22,23,24).
What are the key properties of N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide?
N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide has a molecular weight of 401.41 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(methylamino)-3-(3-oxopropyl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methanesulfinamide is sourced from PubChem (CID 145025585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).