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

C22H22ClN3OS — CID 126373033

IUPAC(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)NC(=S)N1
InChIInChI=1S/C22H22ClN3OS/c1-22(2,3)20-17(12-24)19(25-21(28)26-20)14-8-10-16(11-9-14)27-13-15-6-4-5-7-18(15)23/h4-11,19H,13H2,1-3H3,(H2,25,26,28)/t19-/m1/s1
InChIKeySUUXYDJDSJGCNH-LJQANCHMSA-N
MW411.96 g/mol
LogP5.26
Rot. Bonds4

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

(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126373033) has the molecular formula C22H22ClN3OS and a molecular weight of 411.96 g/mol. Its IUPAC name is (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126373033
Molecular FormulaC22H22ClN3OS
Molecular Weight411.96 g/mol
Exact Mass411.12
IUPAC Name(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCC(C)(C)C1=C(C#N)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)NC(=S)N1
InChIInChI=1S/C22H22ClN3OS/c1-22(2,3)20-17(12-24)19(25-21(28)26-20)14-8-10-16(11-9-14)27-13-15-6-4-5-7-18(15)23/h4-11,19H,13H2,1-3H3,(H2,25,26,28)/t19-/m1/s1
InChIKeySUUXYDJDSJGCNH-LJQANCHMSA-N
XLogP5.26
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.96
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375453
(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374406
(4S)-6-tert-butyl-4-[4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372647
1,4-bis[(2-chlorophenyl)methoxy]benzene
CID 18515510
(4R)-6-tert-butyl-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373400
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromene-3-carbonitrile
CID 1258729
ethyl (4R)-4-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126372153
ethyl (4S)-4-[4-[(2,4-dichlorophenyl)methoxy]phenyl]-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 126373504
2-[4-[(4R)-5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl]phenoxy]acetonitrile
CID 8871903
(4S)-6-tert-butyl-2-oxo-4-(4-propan-2-ylphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373393
(4S)-2-amino-4-[4-[(2-chlorophenyl)methoxy]phenyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 1312537
(8S)-8-[4-[(2-chlorophenyl)methoxy]phenyl]-3-(4-fluorophenyl)-6-oxo-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazine-9-carbonitrile
CID 42486256

Frequently Asked Questions

What is the IUPAC name of (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126373033) is (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is CC(C)(C)C1=C(C#N)[C@@H](c2ccc(OCc3ccccc3Cl)cc2)NC(=S)N1.
What is the InChIKey of (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is SUUXYDJDSJGCNH-LJQANCHMSA-N. The full InChI is InChI=1S/C22H22ClN3OS/c1-22(2,3)20-17(12-24)19(25-21(28)26-20)14-8-10-16(11-9-14)27-13-15-6-4-5-7-18(15)23/h4-11,19H,13H2,1-3H3,(H2,25,26,28)/t19-/m1/s1.
What are the key properties of (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 411.96 g/mol, XLogP of 5.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126373033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).