ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate

C16H18N4O4S — CID 20899662

IUPACethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C16H18N4O4S/c1-4-24-14(21)12-9-17-16(25-3)20-13(12)19-15(22)18-10-6-5-7-11(8-10)23-2/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyOQHUAUUOWNQTBR-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.03
Rot. Bonds6

About ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate

ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate (PubChem CID 20899662) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
PubChem CID20899662
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Nameethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SC)nc1NC(=O)Nc1cccc(OC)c1
InChIInChI=1S/C16H18N4O4S/c1-4-24-14(21)12-9-17-16(25-3)20-13(12)19-15(22)18-10-6-5-7-11(8-10)23-2/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22)
InChIKeyOQHUAUUOWNQTBR-UHFFFAOYSA-N
XLogP3.03
TPSA102.44 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate (CID 20899662) is ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SC)nc1NC(=O)Nc1cccc(OC)c1.
What is the InChIKey of ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
The InChIKey is OQHUAUUOWNQTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-4-24-14(21)12-9-17-16(25-3)20-13(12)19-15(22)18-10-6-5-7-11(8-10)23-2/h5-9H,4H2,1-3H3,(H2,17,18,19,20,22).
What are the key properties of ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate?
ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate has a molecular weight of 362.41 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyphenyl)carbamoylamino]-2-methylsulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 20899662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).