1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine

C12H19F2N3S — CID 114206939

IUPAC1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine
SMILESCCC(C)SCc1ncc(CNC)c(C(F)F)n1
InChIInChI=1S/C12H19F2N3S/c1-4-8(2)18-7-10-16-6-9(5-15-3)11(17-10)12(13)14/h6,8,12,15H,4-5,7H2,1-3H3
InChIKeyAGBKNIPPEUYMKI-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.17
Rot. Bonds7

About 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine

1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine (PubChem CID 114206939) has the molecular formula C12H19F2N3S and a molecular weight of 275.37 g/mol. Its IUPAC name is 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine
PubChem CID114206939
Molecular FormulaC12H19F2N3S
Molecular Weight275.37 g/mol
Exact Mass275.13
IUPAC Name1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine
SMILESCCC(C)SCc1ncc(CNC)c(C(F)F)n1
InChIInChI=1S/C12H19F2N3S/c1-4-8(2)18-7-10-16-6-9(5-15-3)11(17-10)12(13)14/h6,8,12,15H,4-5,7H2,1-3H3
InChIKeyAGBKNIPPEUYMKI-UHFFFAOYSA-N
XLogP3.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(difluoromethyl)-2-(2,2-dimethylpropyl)pyrimidin-5-yl]-N-methylmethanamine
CID 114206931
1-[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]-N-methylmethanamine
CID 65141299
N-[[2-(butan-2-ylsulfanylmethyl)pyrimidin-4-yl]methyl]propan-2-amine
CID 65141143
1-[4-(difluoromethyl)-2-pyrrolidin-1-ylpyrimidin-5-yl]-N-methylmethanamine
CID 114206934
[4-(difluoromethyl)-2-ethylpyrimidin-5-yl]methanol
CID 130482994
2-(butan-2-ylsulfanylmethyl)-4-chloropyrimidine
CID 65136039
2-(butan-2-ylsulfanylmethyl)-N-propylpyrimidin-4-amine
CID 65141597
5-(butan-2-ylsulfanylmethyl)-N-methylpyrazin-2-amine
CID 103059831
N-[[2-(butan-2-ylsulfanylmethyl)-5,6,7,8-tetrahydroquinazolin-6-yl]methyl]propan-2-amine
CID 81425761
N-[[2-(butan-2-ylsulfanylmethyl)-4,6-dimethylpyrimidin-5-yl]methyl]propan-2-amine
CID 65141350
4-(difluoromethyl)-5-ethyl-2-methylpyrimidine;ethane
CID 176699217
4-(difluoromethyl)-2-(ethylsulfanylmethyl)pyrimidine-5-carboxylic acid
CID 65127864

Frequently Asked Questions

What is the IUPAC name of 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine (CID 114206939) is 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine is CCC(C)SCc1ncc(CNC)c(C(F)F)n1.
What is the InChIKey of 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine?
The InChIKey is AGBKNIPPEUYMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F2N3S/c1-4-8(2)18-7-10-16-6-9(5-15-3)11(17-10)12(13)14/h6,8,12,15H,4-5,7H2,1-3H3.
What are the key properties of 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine?
1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine has a molecular weight of 275.37 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(butan-2-ylsulfanylmethyl)-4-(difluoromethyl)pyrimidin-5-yl]-N-methylmethanamine is sourced from PubChem (CID 114206939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).