(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C16H18BrN3OS — CID 126374813

IUPAC(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C(C)(C)C)=C1C#N
InChIInChI=1S/C16H18BrN3OS/c1-16(2,3)14-11(8-18)13(19-15(22)20-14)10-7-9(17)5-6-12(10)21-4/h5-7,13H,1-4H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyMHAPETYTXYFNNB-ZDUSSCGKSA-N
MW380.31 g/mol
LogP3.80
Rot. Bonds2

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

(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 126374813) has the molecular formula C16H18BrN3OS and a molecular weight of 380.31 g/mol. Its IUPAC name is (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID126374813
Molecular FormulaC16H18BrN3OS
Molecular Weight380.31 g/mol
Exact Mass379.04
IUPAC Name(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1ccc(Br)cc1[C@@H]1NC(=S)NC(C(C)(C)C)=C1C#N
InChIInChI=1S/C16H18BrN3OS/c1-16(2,3)14-11(8-18)13(19-15(22)20-14)10-7-9(17)5-6-12(10)21-4/h5-7,13H,1-4H3,(H2,19,20,22)/t13-/m0/s1
InChIKeyMHAPETYTXYFNNB-ZDUSSCGKSA-N
XLogP3.80
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 53.80
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-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374406
4-(5-bromo-2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarbonitrile
CID 4626180
ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7973611
ethyl (4S)-4-(5-bromo-2-methoxyphenyl)-6-propyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31474020
(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372567
5-(5-bromo-2-methoxyphenyl)pyrrolidin-2-one
CID 82160176
2-(5-bromo-2-methoxyphenyl)aziridine
CID 82473824
(2S)-2-(5-bromo-2-methoxyphenyl)azetidine;hydrochloride
CID 171196708
2-[2-(5-acetyl-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidin-4-yl)-4-bromophenoxy]acetonitrile
CID 2959872
(4R)-6-tert-butyl-4-[4-[(2-chlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126373033
4-(5-bromo-2-methoxyphenyl)-5-iminoimidazolidin-2-one
CID 138389204
(4R)-6-tert-butyl-4-[3-[(2,4-dichlorophenyl)methoxy]phenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126375453

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 126374813) is (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is COc1ccc(Br)cc1[C@@H]1NC(=S)NC(C(C)(C)C)=C1C#N.
What is the InChIKey of (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is MHAPETYTXYFNNB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18BrN3OS/c1-16(2,3)14-11(8-18)13(19-15(22)20-14)10-7-9(17)5-6-12(10)21-4/h5-7,13H,1-4H3,(H2,19,20,22)/t13-/m0/s1.
What are the key properties of (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 380.31 g/mol, XLogP of 3.80, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 126374813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).