propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

C13H16N2O3S — CID 7052991

IUPACpropan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccco2)NC(=S)N1
InChIInChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-5-4-6-17-9/h4-7,11H,1-3H3,(H2,14,15,19)/t11-/m0/s1
InChIKeyHZXJNCWJQXMVSB-NSHDSACASA-N
MW280.35 g/mol
LogP2.02
Rot. Bonds3

About propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate

propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7052991) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7052991
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Namepropan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)C)[C@H](c2ccco2)NC(=S)N1
InChIInChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-5-4-6-17-9/h4-7,11H,1-3H3,(H2,14,15,19)/t11-/m0/s1
InChIKeyHZXJNCWJQXMVSB-NSHDSACASA-N
XLogP2.02
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-(2-furanyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid ethyl ester
CID 2748280
3-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71653052
Methyl 4-(2-furyl)-6-methyl-2-oxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 2867529
Ethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 613506
2-Methoxyethyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3370723
Methylethyl 6-(2-furyl)-4-methyl-2-oxo-1,3,6-trihydropyrimidine-5-carboxylate
CID 2748294
Methyl 4-(2-furyl)-6-methyl-2-thioxo-1,2,3,4-tetrahydro-5-pyrimidinecarboxylate
CID 3123319
4-Methoxybenzyl 4-(furan-2-yl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 71550900
(3-Methoxyphenyl)methyl 6-(furan-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 71653053
(S)-6-Methyl-4-(5-methyl-furan-2-yl)-2-oxo-1,2,3,4-tetrahydro-pyrimidine-5-carboxylic acid isopropyl ester
CID 725691
propan-2-yl 4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748282
2-methylpropyl 4-(furan-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2748296

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7052991) is propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC1=C(C(=O)OC(C)C)[C@H](c2ccco2)NC(=S)N1.
What is the InChIKey of propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HZXJNCWJQXMVSB-NSHDSACASA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-7(2)18-12(16)10-8(3)14-13(19)15-11(10)9-5-4-6-17-9/h4-7,11H,1-3H3,(H2,14,15,19)/t11-/m0/s1.
What are the key properties of propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate?
propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (4R)-4-(furan-2-yl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7052991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).