(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C23H24FN3O2S — CID 126374406

IUPAC(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc([C@H]2NC(=S)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F
InChIInChI=1S/C23H24FN3O2S/c1-23(2,3)21-16(12-25)20(26-22(30)27-21)14-9-10-18(19(11-14)28-4)29-13-15-7-5-6-8-17(15)24/h5-11,20H,13H2,1-4H3,(H2,26,27,30)/t20-/m1/s1
InChIKeyGEYYMYNVSYBZEW-HXUWFJFHSA-N
MW425.53 g/mol
LogP4.76
Rot. Bonds5

About (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile

(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126374406) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126374406
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc([C@H]2NC(=S)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F
InChIInChI=1S/C23H24FN3O2S/c1-23(2,3)21-16(12-25)20(26-22(30)27-21)14-9-10-18(19(11-14)28-4)29-13-15-7-5-6-8-17(15)24/h5-11,20H,13H2,1-4H3,(H2,26,27,30)/t20-/m1/s1
InChIKeyGEYYMYNVSYBZEW-HXUWFJFHSA-N
XLogP4.76
TPSA66.31 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.76
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

(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373400
(4S)-6-tert-butyl-4-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374431
(4S)-6-tert-butyl-4-[3-ethoxy-4-[(3-methylphenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373110
(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373033
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126376810
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374813
(4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375453
(4S)-N-(4-chloro-2,5-dimethoxyphenyl)-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 94854806
1-[3-ethyl-6-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidin-5-yl]ethanone
CID 110528661
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
methyl 4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110846416
methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 5304473

Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126374406) is (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is COc1cc([C@H]2NC(=S)NC(C(C)(C)C)=C2C#N)ccc1OCc1ccccc1F.
What is the InChIKey of (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is GEYYMYNVSYBZEW-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-23(2,3)21-16(12-25)20(26-22(30)27-21)14-9-10-18(19(11-14)28-4)29-13-15-7-5-6-8-17(15)24/h5-11,20H,13H2,1-4H3,(H2,26,27,30)/t20-/m1/s1.
What are the key properties of (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 425.53 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126374406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).