ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate

C13H18N4O3S — CID 115330608

IUPACethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(=O)NC2CC2)nc1N
InChIInChI=1S/C13H18N4O3S/c1-2-20-12(19)9-7-15-13(17-11(9)14)21-6-5-10(18)16-8-3-4-8/h7-8H,2-6H2,1H3,(H,16,18)(H2,14,15,17)
InChIKeyUTICZGZVJKDTPH-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.00
Rot. Bonds7

About ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate

ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate (PubChem CID 115330608) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
PubChem CID115330608
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Nameethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(SCCC(=O)NC2CC2)nc1N
InChIInChI=1S/C13H18N4O3S/c1-2-20-12(19)9-7-15-13(17-11(9)14)21-6-5-10(18)16-8-3-4-8/h7-8H,2-6H2,1H3,(H,16,18)(H2,14,15,17)
InChIKeyUTICZGZVJKDTPH-UHFFFAOYSA-N
XLogP1.00
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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ethyl 4-amino-2-[2-(methoxycarbonylamino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
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ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate (CID 115330608) is ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate is CCOC(=O)c1cnc(SCCC(=O)NC2CC2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
The InChIKey is UTICZGZVJKDTPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-2-20-12(19)9-7-15-13(17-11(9)14)21-6-5-10(18)16-8-3-4-8/h7-8H,2-6H2,1H3,(H,16,18)(H2,14,15,17).
What are the key properties of ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate?
ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate has a molecular weight of 310.38 g/mol, XLogP of 1.00, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[3-(cyclopropylamino)-3-oxopropyl]sulfanylpyrimidine-5-carboxylate is sourced from PubChem (CID 115330608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).