methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

C21H22N4O3S — CID 8650268

IUPACmethyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cc(C#N)n(C)c1C
InChIInChI=1S/C21H22N4O3S/c1-12-17(10-15(11-22)24(12)3)19-18(20(26)28-5)13(2)25(21(29)23-19)14-6-8-16(27-4)9-7-14/h6-10,19H,1-5H3,(H,23,29)/t19-/m1/s1
InChIKeyRGOWRYRXORBVPN-LJQANCHMSA-N
MW410.50 g/mol
LogP3.10
Rot. Bonds4

About methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8650268) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8650268
Molecular FormulaC21H22N4O3S
Molecular Weight410.50 g/mol
Exact Mass410.14
IUPAC Namemethyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
SMILESCOC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cc(C#N)n(C)c1C
InChIInChI=1S/C21H22N4O3S/c1-12-17(10-15(11-22)24(12)3)19-18(20(26)28-5)13(2)25(21(29)23-19)14-6-8-16(27-4)9-7-14/h6-10,19H,1-5H3,(H,23,29)/t19-/m1/s1
InChIKeyRGOWRYRXORBVPN-LJQANCHMSA-N
XLogP3.10
TPSA79.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate (CID 8650268) is methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(C)N(c2ccc(OC)cc2)C(=S)N[C@@H]1c1cc(C#N)n(C)c1C.
What is the InChIKey of methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is RGOWRYRXORBVPN-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-12-17(10-15(11-22)24(12)3)19-18(20(26)28-5)13(2)25(21(29)23-19)14-6-8-16(27-4)9-7-14/h6-10,19H,1-5H3,(H,23,29)/t19-/m1/s1.
What are the key properties of methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 410.50 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(5-cyano-1,2-dimethylpyrrol-3-yl)-3-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8650268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).