6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

C21H21ClF3N3OS — CID 144833571

IUPAC6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(C)SNCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1
InChIInChI=1S/C21H21ClF3N3OS/c1-12(2)30-26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29)
InChIKeyAULWYDGOJXADEN-UHFFFAOYSA-N
MW455.93 g/mol
LogP5.90
Rot. Bonds6

About 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one

6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (PubChem CID 144833571) has the molecular formula C21H21ClF3N3OS and a molecular weight of 455.93 g/mol. Its IUPAC name is 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
PubChem CID144833571
Molecular FormulaC21H21ClF3N3OS
Molecular Weight455.93 g/mol
Exact Mass455.10
IUPAC Name6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one
SMILESCC(C)SNCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1
InChIInChI=1S/C21H21ClF3N3OS/c1-12(2)30-26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29)
InChIKeyAULWYDGOJXADEN-UHFFFAOYSA-N
XLogP5.90
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.93
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one (CID 144833571) is 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is CC(C)SNCc1ccc(Cl)c(C2=CC(c3ccc(C(F)(F)F)cc3)NC(=O)N2)c1.
What is the InChIKey of 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
The InChIKey is AULWYDGOJXADEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClF3N3OS/c1-12(2)30-26-11-13-3-8-17(22)16(9-13)19-10-18(27-20(29)28-19)14-4-6-15(7-5-14)21(23,24)25/h3-10,12,18,26H,11H2,1-2H3,(H2,27,28,29).
What are the key properties of 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one?
6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one has a molecular weight of 455.93 g/mol, XLogP of 5.90, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloro-5-[(propan-2-ylsulfanylamino)methyl]phenyl]-4-[4-(trifluoromethyl)phenyl]-3,4-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 144833571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).