ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

C16H21N5O2S2 — CID 154953781

IUPACethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H21N5O2S2/c1-2-23-16(22)12-9-18-14(15-17-3-8-25-15)19-13(12)10-20-4-6-21(11-24)7-5-20/h3,8,11H,2,4-7,9-10H2,1H3,(H,18,19)
InChIKeyLLTDJHMVVAFUPZ-UHFFFAOYSA-N
MW379.51 g/mol
LogP0.88
Rot. Bonds6

About ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 154953781) has the molecular formula C16H21N5O2S2 and a molecular weight of 379.51 g/mol. Its IUPAC name is ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
PubChem CID154953781
Molecular FormulaC16H21N5O2S2
Molecular Weight379.51 g/mol
Exact Mass379.11
IUPAC Nameethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=NC1
InChIInChI=1S/C16H21N5O2S2/c1-2-23-16(22)12-9-18-14(15-17-3-8-25-15)19-13(12)10-20-4-6-21(11-24)7-5-20/h3,8,11H,2,4-7,9-10H2,1H3,(H,18,19)
InChIKeyLLTDJHMVVAFUPZ-UHFFFAOYSA-N
XLogP0.88
TPSA70.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.51
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methyl-methylamino]acetic acid
CID 139302831
Ethyl 6-[(3,3,5,5-tetrafluoro-4-hydroxypiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 139302843
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3,5,5-tetrafluoropiperidin-4-yl]oxyacetic acid
CID 139302847
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3-fluoropiperidin-4-yl]methylsulfanyl]acetic acid
CID 139302905
2-[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-3,3-difluoropiperidin-4-yl]oxyacetic acid
CID 139303175
Ethyl 6-[(3,3-difluoroazetidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350473
2-[[1-[[5-Ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]-5,5-difluoropiperidin-2-yl]methyl-methylamino]acetic acid
CID 142350496
Ethyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350522
Methyl 6-[(3,3-difluoropiperidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 142350760
Ethyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847216
Methyl 6-[(3,3-difluoropyrrolidin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
CID 144847224
4-[2,2-Difluoropropyl-[[5-ethoxycarbonyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidin-6-yl]methyl]amino]-3-methylbutanoic acid
CID 144847248

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate (CID 154953781) is ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCN(C=S)CC2)NC(c2nccs2)=NC1.
What is the InChIKey of ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is LLTDJHMVVAFUPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S2/c1-2-23-16(22)12-9-18-14(15-17-3-8-25-15)19-13(12)10-20-4-6-21(11-24)7-5-20/h3,8,11H,2,4-7,9-10H2,1H3,(H,18,19).
What are the key properties of ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate?
ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 379.51 g/mol, XLogP of 0.88, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(4-methanethioylpiperazin-1-yl)methyl]-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 154953781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).