(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione

C20H17FN4OS — CID 135925801

IUPAC(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(c2nc(-c3ccc(C)cc3)no2)[C@@H](c2ccc(F)cc2)NC(=S)N1
InChIInChI=1S/C20H17FN4OS/c1-11-3-5-14(6-4-11)18-24-19(26-25-18)16-12(2)22-20(27)23-17(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyRUJJECOKICCLHU-QGZVFWFLSA-N
MW380.45 g/mol
LogP4.13
Rot. Bonds3

About (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione

(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione (PubChem CID 135925801) has the molecular formula C20H17FN4OS and a molecular weight of 380.45 g/mol. Its IUPAC name is (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione.

Molecular Properties

Compound Name(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione
PubChem CID135925801
Molecular FormulaC20H17FN4OS
Molecular Weight380.45 g/mol
Exact Mass380.11
IUPAC Name(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione
SMILESCC1=C(c2nc(-c3ccc(C)cc3)no2)[C@@H](c2ccc(F)cc2)NC(=S)N1
InChIInChI=1S/C20H17FN4OS/c1-11-3-5-14(6-4-11)18-24-19(26-25-18)16-12(2)22-20(27)23-17(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m1/s1
InChIKeyRUJJECOKICCLHU-QGZVFWFLSA-N
XLogP4.13
TPSA62.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-5-(3-phenyl-1,2,4-oxadiazol-5-yl)-4-thiophen-3-yl-3,4-dihydro-1H-pyrimidine-2-thione
CID 135894149
5-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-N-[(4-methylphenyl)methyl]pyridin-2-amine
CID 53037257
3-(4-fluorophenyl)-5-(2-methylphenyl)-1,2,4-oxadiazole
CID 817382
3-(4-fluorophenyl)-5-(5-methyl-2H-triazol-4-yl)-1,2,4-oxadiazole
CID 19326362
3-(4-methylphenyl)-5-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)-1,2,4-oxadiazole
CID 75527949
3-(4-bromophenyl)-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 752268
3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-6-methylchromen-2-one
CID 20904229
3-(4-fluorophenyl)-N-[2-[(4-methylbenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083881
N-methyl-4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 104698800
4-fluoro-2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]aniline
CID 43514752
2-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]-2-methylcyclopentan-1-amine
CID 82762337
3-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 19614165

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione?
The IUPAC name of (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione (CID 135925801) is (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione.
What is the SMILES notation for (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione?
The canonical SMILES for (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione is CC1=C(c2nc(-c3ccc(C)cc3)no2)[C@@H](c2ccc(F)cc2)NC(=S)N1.
What is the InChIKey of (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione?
The InChIKey is RUJJECOKICCLHU-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H17FN4OS/c1-11-3-5-14(6-4-11)18-24-19(26-25-18)16-12(2)22-20(27)23-17(16)13-7-9-15(21)10-8-13/h3-10,17H,1-2H3,(H2,22,23,27)/t17-/m1/s1.
What are the key properties of (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione?
(4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione has a molecular weight of 380.45 g/mol, XLogP of 4.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(4-fluorophenyl)-6-methyl-5-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]-3,4-dihydro-1H-pyrimidine-2-thione is sourced from PubChem (CID 135925801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).