(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

C18H18F3N3O2S — CID 59387754

IUPAC(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O2S/c1-10-7-13(17(2)9-14(25)24(3)16(22)23-17)27-15(10)11-5-4-6-12(8-11)26-18(19,20)21/h4-8H,9H2,1-3H3,(H2,22,23)/t17-/m0/s1
InChIKeyLZCJTBMFCXIZAZ-KRWDZBQOSA-N
MW397.42 g/mol
LogP4.01
Rot. Bonds3

About (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 59387754) has the molecular formula C18H18F3N3O2S and a molecular weight of 397.42 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID59387754
Molecular FormulaC18H18F3N3O2S
Molecular Weight397.42 g/mol
Exact Mass397.11
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one
SMILESCc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H18F3N3O2S/c1-10-7-13(17(2)9-14(25)24(3)16(22)23-17)27-15(10)11-5-4-6-12(8-11)26-18(19,20)21/h4-8H,9H2,1-3H3,(H2,22,23)/t17-/m0/s1
InChIKeyLZCJTBMFCXIZAZ-KRWDZBQOSA-N
XLogP4.01
TPSA67.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one (CID 59387754) is (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is Cc1cc([C@]2(C)CC(=O)N(C)C(N)=N2)sc1-c1cccc(OC(F)(F)F)c1.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is LZCJTBMFCXIZAZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H18F3N3O2S/c1-10-7-13(17(2)9-14(25)24(3)16(22)23-17)27-15(10)11-5-4-6-12(8-11)26-18(19,20)21/h4-8H,9H2,1-3H3,(H2,22,23)/t17-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 397.42 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[4-methyl-5-[3-(trifluoromethoxy)phenyl]thiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 59387754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).