ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

C19H24N4O6S — CID 135432661

IUPACethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C19H24N4O6S/c1-5-13(18(26)29-6-2)30-19-22-15(20)14(17(25)23-19)21-16(24)10-7-8-11(27-3)12(9-10)28-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H3,20,22,23,25)
InChIKeyKKPDZSCCTNYEDQ-UHFFFAOYSA-N
MW436.49 g/mol
LogP2.06
Rot. Bonds9

About ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate

ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (PubChem CID 135432661) has the molecular formula C19H24N4O6S and a molecular weight of 436.49 g/mol. Its IUPAC name is ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
PubChem CID135432661
Molecular FormulaC19H24N4O6S
Molecular Weight436.49 g/mol
Exact Mass436.14
IUPAC Nameethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1
InChIInChI=1S/C19H24N4O6S/c1-5-13(18(26)29-6-2)30-19-22-15(20)14(17(25)23-19)21-16(24)10-7-8-11(27-3)12(9-10)28-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H3,20,22,23,25)
InChIKeyKKPDZSCCTNYEDQ-UHFFFAOYSA-N
XLogP2.06
TPSA145.63 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The IUPAC name of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate (CID 135432661) is ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is CCOC(=O)C(CC)Sc1nc(N)c(NC(=O)c2ccc(OC)c(OC)c2)c(=O)[nH]1.
What is the InChIKey of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
The InChIKey is KKPDZSCCTNYEDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O6S/c1-5-13(18(26)29-6-2)30-19-22-15(20)14(17(25)23-19)21-16(24)10-7-8-11(27-3)12(9-10)28-4/h7-9,13H,5-6H2,1-4H3,(H,21,24)(H3,20,22,23,25).
What are the key properties of ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate?
ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate has a molecular weight of 436.49 g/mol, XLogP of 2.06, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-amino-5-[(3,4-dimethoxybenzoyl)amino]-6-oxo-1H-pyrimidin-2-yl]sulfanyl]butanoate is sourced from PubChem (CID 135432661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).