ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H23N5O3S — CID 18288963

IUPACethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCc1nc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2)n[nH]1
InChIInChI=1S/C19H23N5O3S/c1-3-8-14-21-19(24-23-14)28-11-13-15(17(25)27-4-2)16(22-18(26)20-13)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H2,20,22,26)(H,21,23,24)
InChIKeyXCIKUTLUASJRJS-UHFFFAOYSA-N
MW401.49 g/mol
LogP2.72
Rot. Bonds8

About ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 18288963) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID18288963
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Nameethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCc1nc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2)n[nH]1
InChIInChI=1S/C19H23N5O3S/c1-3-8-14-21-19(24-23-14)28-11-13-15(17(25)27-4-2)16(22-18(26)20-13)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H2,20,22,26)(H,21,23,24)
InChIKeyXCIKUTLUASJRJS-UHFFFAOYSA-N
XLogP2.72
TPSA109.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-[[5-(2-cyclopentylethyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-4-(5-methylfuran-2-yl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24677607
ethyl 2-oxo-4-phenyl-6-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18229979
ethyl (4R)-6-(cyclopentylsulfanylmethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542841
ethyl 6-[(4-ethoxyphenyl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55463748
ethyl 2-oxo-4-phenyl-6-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanylmethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46676018
ethyl (4S)-6-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7873701
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 6-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55432242
ethyl (4S)-4-(4-methylphenyl)-2-oxo-6-propyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 867966
ethyl 6-[(4-ethylpiperazin-1-yl)methyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42913390
ethyl 6-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18292664
ethyl 6-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 4833094

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 18288963) is ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCc1nc(SCC2=C(C(=O)OCC)C(c3ccccc3)NC(=O)N2)n[nH]1.
What is the InChIKey of ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XCIKUTLUASJRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-3-8-14-21-19(24-23-14)28-11-13-15(17(25)27-4-2)16(22-18(26)20-13)12-9-6-5-7-10-12/h5-7,9-10,16H,3-4,8,11H2,1-2H3,(H2,20,22,26)(H,21,23,24).
What are the key properties of ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 401.49 g/mol, XLogP of 2.72, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4-phenyl-6-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 18288963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).