ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

C19H18N4O3S — CID 40574640

IUPACethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc3ccccc3c2)nc1N
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)15-10-21-19(23-17(15)20)27-11-16(24)22-14-8-7-12-5-3-4-6-13(12)9-14/h3-10H,2,11H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyPEAOBHXUMWXCDJ-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.12
Rot. Bonds6

About ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 40574640) has the molecular formula C19H18N4O3S and a molecular weight of 382.45 g/mol. Its IUPAC name is ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
PubChem CID40574640
Molecular FormulaC19H18N4O3S
Molecular Weight382.45 g/mol
Exact Mass382.11
IUPAC Nameethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCC(=O)Nc2ccc3ccccc3c2)nc1N
InChIInChI=1S/C19H18N4O3S/c1-2-26-18(25)15-10-21-19(23-17(15)20)27-11-16(24)22-14-8-7-12-5-3-4-6-13(12)9-14/h3-10H,2,11H2,1H3,(H,22,24)(H2,20,21,23)
InChIKeyPEAOBHXUMWXCDJ-UHFFFAOYSA-N
XLogP3.12
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-(4-methoxycarbonylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 3147961
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31830535
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CID 3168419
ethyl 4-amino-2-[2-(carbamoylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906339
ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 78906305
ethyl 4-amino-2-[2-(4-bromo-2-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 17336731
ethyl 4-amino-2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 16542964
ethyl 4-amino-2-[3-(3-methylanilino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
CID 23913587
ethyl 4-amino-2-[2-(2-chloro-4-methylanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 6624917
ethyl 4-amino-2-[2-[(3-methyl-1,2-oxazol-5-yl)amino]-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate (CID 40574640) is ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCC(=O)Nc2ccc3ccccc3c2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is PEAOBHXUMWXCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O3S/c1-2-26-18(25)15-10-21-19(23-17(15)20)27-11-16(24)22-14-8-7-12-5-3-4-6-13(12)9-14/h3-10H,2,11H2,1H3,(H,22,24)(H2,20,21,23).
What are the key properties of ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 382.45 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[2-(naphthalen-2-ylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 40574640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).