6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

C14H16N4O3S — CID 170458603

IUPAC6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C2NC(=S)NC(N)=C2C#N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O3S/c1-19-9-4-7(5-10(20-2)12(9)21-3)11-8(6-15)13(16)18-14(22)17-11/h4-5,11H,16H2,1-3H3,(H2,17,18,22)
InChIKeyRPEJGBUOXGYQJB-UHFFFAOYSA-N
MW320.37 g/mol
LogP0.93
Rot. Bonds4

About 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile

6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (PubChem CID 170458603) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
PubChem CID170458603
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(C2NC(=S)NC(N)=C2C#N)cc(OC)c1OC
InChIInChI=1S/C14H16N4O3S/c1-19-9-4-7(5-10(20-2)12(9)21-3)11-8(6-15)13(16)18-14(22)17-11/h4-5,11H,16H2,1-3H3,(H2,17,18,22)
InChIKeyRPEJGBUOXGYQJB-UHFFFAOYSA-N
XLogP0.93
TPSA101.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 50.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4R)-6-tert-butyl-2-oxo-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126372567
ethyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1151109
prop-2-enyl (4S)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40640664
(5S)-7-amino-4-oxo-2-sulfanylidene-5-(3,4,5-trimethoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 8613598
(4R)-4-(3,4,5-trimethoxyphenyl)-3,4,5,6-tetrahydro-1H-benzo[h]quinazoline-2-thione
CID 1242778
(4R)-6-methyl-N-(4-methylphenyl)-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1050648
methyl (4R)-4-(3-chloro-4,5-dimethoxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8651857
(4S)-N-(4-methoxyphenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 1111554
N-(4-fluorophenyl)-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 3739058
(4R)-4-(5-bromo-2-methoxyphenyl)-6-tert-butyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374813
(4R)-N-benzyl-6-methyl-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 29055936
(4R)-6-tert-butyl-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carbonitrile
CID 126374406

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile (CID 170458603) is 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is COc1cc(C2NC(=S)NC(N)=C2C#N)cc(OC)c1OC.
What is the InChIKey of 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
The InChIKey is RPEJGBUOXGYQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-19-9-4-7(5-10(20-2)12(9)21-3)11-8(6-15)13(16)18-14(22)17-11/h4-5,11H,16H2,1-3H3,(H2,17,18,22).
What are the key properties of 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile?
6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile has a molecular weight of 320.37 g/mol, XLogP of 0.93, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-sulfanylidene-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 170458603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).