ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate

C17H17N5O3S — CID 136905063

IUPACethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc1N
InChIInChI=1S/C17H17N5O3S/c1-3-25-16(24)11-8-19-17(21-13(11)18)26-9(2)14-20-12-7-5-4-6-10(12)15(23)22-14/h4-9H,3H2,1-2H3,(H2,18,19,21)(H,20,22,23)/t9-/m0/s1
InChIKeyCGTJHTSXSNMJNE-VIFPVBQESA-N
MW371.42 g/mol
LogP2.33
Rot. Bonds5

About ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 136905063) has the molecular formula C17H17N5O3S and a molecular weight of 371.42 g/mol. Its IUPAC name is ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID136905063
Molecular FormulaC17H17N5O3S
Molecular Weight371.42 g/mol
Exact Mass371.11
IUPAC Nameethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc1N
InChIInChI=1S/C17H17N5O3S/c1-3-25-16(24)11-8-19-17(21-13(11)18)26-9(2)14-20-12-7-5-4-6-10(12)15(23)22-14/h4-9H,3H2,1-2H3,(H2,18,19,21)(H,20,22,23)/t9-/m0/s1
InChIKeyCGTJHTSXSNMJNE-VIFPVBQESA-N
XLogP2.33
TPSA123.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.42
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-[(2R)-1-anilino-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 865445
ethyl 4-amino-2-(1-methoxypropan-2-ylsulfanyl)pyrimidine-5-carboxylate
CID 79035174
ethyl 4-amino-2-[(2R)-1-anilino-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 7346109
ethyl 4-amino-2-(naphthalen-1-ylmethylsulfanyl)pyrimidine-5-carboxylate
CID 939549
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
2-[1-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135570365
ethyl 4-amino-2-[1-(2,6-dimethylanilino)-1-oxopropan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 3167465
ethyl 4-amino-2-[2-(N-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624907
ethyl 4-amino-2-[1-(dimethylamino)-3-methyl-1-oxobutan-2-yl]sulfanylpyrimidine-5-carboxylate
CID 48923573
ethyl 4-amino-2-[2-[di(propan-2-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 861804

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate (CID 136905063) is ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(S[C@@H](C)c2nc3ccccc3c(=O)[nH]2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is CGTJHTSXSNMJNE-VIFPVBQESA-N. The full InChI is InChI=1S/C17H17N5O3S/c1-3-25-16(24)11-8-19-17(21-13(11)18)26-9(2)14-20-12-7-5-4-6-10(12)15(23)22-14/h4-9H,3H2,1-2H3,(H2,18,19,21)(H,20,22,23)/t9-/m0/s1.
What are the key properties of ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 371.42 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(1S)-1-(4-oxo-3H-quinazolin-2-yl)ethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 136905063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).