ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate

C19H19ClN4O4 — CID 11718335

IUPACethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCc2nc(NC(=O)c3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C19H19ClN4O4/c1-2-28-17(26)9-16(25)24-7-6-15-13(11-24)10-21-19(22-15)23-18(27)12-4-3-5-14(20)8-12/h3-5,8,10H,2,6-7,9,11H2,1H3,(H,21,22,23,27)
InChIKeyHODAIMBJNLUBMF-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.22
Rot. Bonds5

About ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate

ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate (PubChem CID 11718335) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
PubChem CID11718335
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Nameethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)N1CCc2nc(NC(=O)c3cccc(Cl)c3)ncc2C1
InChIInChI=1S/C19H19ClN4O4/c1-2-28-17(26)9-16(25)24-7-6-15-13(11-24)10-21-19(22-15)23-18(27)12-4-3-5-14(20)8-12/h3-5,8,10H,2,6-7,9,11H2,1H3,(H,21,22,23,27)
InChIKeyHODAIMBJNLUBMF-UHFFFAOYSA-N
XLogP2.22
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The IUPAC name of ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate (CID 11718335) is ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate is CCOC(=O)CC(=O)N1CCc2nc(NC(=O)c3cccc(Cl)c3)ncc2C1.
What is the InChIKey of ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate?
The InChIKey is HODAIMBJNLUBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c1-2-28-17(26)9-16(25)24-7-6-15-13(11-24)10-21-19(22-15)23-18(27)12-4-3-5-14(20)8-12/h3-5,8,10H,2,6-7,9,11H2,1H3,(H,21,22,23,27).
What are the key properties of ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate?
ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate has a molecular weight of 402.84 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(3-chlorobenzoyl)amino]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-3-oxopropanoate is sourced from PubChem (CID 11718335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).