ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

C19H20N4O2S2 — CID 108775502

IUPACethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C19H20N4O2S2/c1-3-25-18(24)15-11-21-19(26-2)23-17(15)20-10-14-12-27-16(22-14)9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21,23)
InChIKeyBUJJWKZDSZSPDZ-UHFFFAOYSA-N
MW400.53 g/mol
LogP4.03
Rot. Bonds8

About ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 108775502) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID108775502
Molecular FormulaC19H20N4O2S2
Molecular Weight400.53 g/mol
Exact Mass400.10
IUPAC Nameethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NCc1csc(Cc2ccccc2)n1
InChIInChI=1S/C19H20N4O2S2/c1-3-25-18(24)15-11-21-19(26-2)23-17(15)20-10-14-12-27-16(22-14)9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21,23)
InChIKeyBUJJWKZDSZSPDZ-UHFFFAOYSA-N
XLogP4.03
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

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CID 139270537
ethyl 2-methylsulfanyl-4-[2-(2-phenylacetyl)hydrazinyl]pyrimidine-5-carboxylate
CID 23016666
ethyl 4-benzamido-2-methylsulfanylpyrimidine-5-carboxylate
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ethyl 4-(butylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 10563922
ethyl 4-[[(2S)-2-hydroxypropyl]amino]-2-methylsulfanylpyrimidine-5-carboxylate
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CID 3833880
ethyl 4-[(3-ethoxy-3-oxopropyl)amino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 54183376
ethyl 2-methylsulfanyl-4-(2-phenylacetyl)pyrimidine-5-carboxylate
CID 71224457
ethyl 2-methylsulfanyl-4-(naphthalen-1-ylamino)pyrimidine-5-carboxylate
CID 849417
ethyl 4-[[5-chloro-6-(hydroxymethyl)-3-pyridinyl]methylamino]-2-methylsulfanylpyrimidine-5-carboxylate
CID 118313610
N-[(2-benzyl-1,3-thiazol-4-yl)methyl]-2-methylbenzamide
CID 108737632
ethyl 4-(1,3-dihydroxypropan-2-ylamino)-2-methylsulfanylpyrimidine-5-carboxylate
CID 171674071

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 108775502) is ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NCc1csc(Cc2ccccc2)n1.
What is the InChIKey of ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is BUJJWKZDSZSPDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-3-25-18(24)15-11-21-19(26-2)23-17(15)20-10-14-12-27-16(22-14)9-13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,20,21,23).
What are the key properties of ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 400.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-benzyl-1,3-thiazol-4-yl)methylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 108775502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).