2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine

C15H17ClF3N5S — CID 145498041

IUPAC2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESC=S(=C)(C)N(C)c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H17ClF3N5S/c1-24(25(2,3)4)13-10(6-5-7-20-13)8-21-12-11(15(17,18)19)9-22-14(16)23-12/h5-7,9H,2-3,8H2,1,4H3,(H,21,22,23)
InChIKeyZGEXPJPLXVZGAY-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.81
Rot. Bonds5

About 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine

2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine (PubChem CID 145498041) has the molecular formula C15H17ClF3N5S and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
PubChem CID145498041
Molecular FormulaC15H17ClF3N5S
Molecular Weight391.85 g/mol
Exact Mass391.08
IUPAC Name2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine
SMILESC=S(=C)(C)N(C)c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F
InChIInChI=1S/C15H17ClF3N5S/c1-24(25(2,3)4)13-10(6-5-7-20-13)8-21-12-11(15(17,18)19)9-22-14(16)23-12/h5-7,9H,2-3,8H2,1,4H3,(H,21,22,23)
InChIKeyZGEXPJPLXVZGAY-UHFFFAOYSA-N
XLogP3.81
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

US10450297, Example 50
CID 57584772
6-Methyl-N4-(pyridin-3-ylmethyl)pyrimidine-2,4-diamine
CID 2725571
US9205085, Msx-197
CID 49857485
US9205085, Msx-222
CID 49857486
6-chloro-N~4~-(pyridin-3-ylmethyl)pyrimidine-4,5-diamine
CID 1861859
16-Methylsulfonyl-6-(trifluoromethyl)-2,4,8,14,16,25-hexazatetracyclo[18.3.1.13,7.010,15]pentacosa-1(23),3,5,7(25),10(15),11,13,20(24),21-nonaene
CID 134147409
4-n-Butylamino-2-methylthiopyrido(2,3-d)pyrimidine
CID 175082
N,N'-Bis(3-methyl-2-pyridinyl)thiourea
CID 3003755
N-benzyl-2-pyridin-3-ylpyrimidin-4-amine
CID 3233704
US9205085, Msx-198
CID 49857289
2-methyl-6-piperidin-3-yl-N-[4-(trifluoromethyl)pyridin-2-yl]pyrimidin-4-amine
CID 86342166
US10450297, Example 104
CID 25116676

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine (CID 145498041) is 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine is C=S(=C)(C)N(C)c1ncccc1CNc1nc(Cl)ncc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
The InChIKey is ZGEXPJPLXVZGAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClF3N5S/c1-24(25(2,3)4)13-10(6-5-7-20-13)8-21-12-11(15(17,18)19)9-22-14(16)23-12/h5-7,9H,2-3,8H2,1,4H3,(H,21,22,23).
What are the key properties of 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine?
2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine has a molecular weight of 391.85 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[methyl-[methyl(dimethylidene)-λ6-sulfanyl]amino]-3-pyridinyl]methyl]-5-(trifluoromethyl)pyrimidin-4-amine is sourced from PubChem (CID 145498041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).