(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one

C19H16F3N3OS — CID 122641603

IUPAC(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(F)(F)F)cc4c3c2)N=C1N
InChIInChI=1S/C19H16F3N3OS/c1-18(9-16(26)25(2)17(23)24-18)10-3-5-14-12(7-10)13-8-11(19(20,21)22)4-6-15(13)27-14/h3-8H,9H2,1-2H3,(H2,23,24)/t18-/m0/s1
InChIKeyDPXVUTUGNIOPIB-SFHVURJKSA-N
MW391.42 g/mol
LogP4.47
Rot. Bonds1

About (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one

(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one (PubChem CID 122641603) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
PubChem CID122641603
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(F)(F)F)cc4c3c2)N=C1N
InChIInChI=1S/C19H16F3N3OS/c1-18(9-16(26)25(2)17(23)24-18)10-3-5-14-12(7-10)13-8-11(19(20,21)22)4-6-15(13)27-14/h3-8H,9H2,1-2H3,(H2,23,24)/t18-/m0/s1
InChIKeyDPXVUTUGNIOPIB-SFHVURJKSA-N
XLogP4.47
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one (CID 122641603) is (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3sc4ccc(C(F)(F)F)cc4c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
The InChIKey is DPXVUTUGNIOPIB-SFHVURJKSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-18(9-16(26)25(2)17(23)24-18)10-3-5-14-12(7-10)13-8-11(19(20,21)22)4-6-15(13)27-14/h3-8H,9H2,1-2H3,(H2,23,24)/t18-/m0/s1.
What are the key properties of (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one?
(6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one has a molecular weight of 391.42 g/mol, XLogP of 4.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-3,6-dimethyl-6-[8-(trifluoromethyl)dibenzothiophen-2-yl]-5H-pyrimidin-4-one is sourced from PubChem (CID 122641603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).