(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid

C16H20N4O4 — CID 66967509

IUPAC(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2
InChIInChI=1S/C16H20N4O4/c21-14(22)2-1-12-9-13-11-20(16(23)18-15(13)17-10-12)4-3-19-5-7-24-8-6-19/h1-2,9-10H,3-8,11H2,(H,21,22)(H,17,18,23)/b2-1+
InChIKeyDOQIIUDNWYMZQL-OWOJBTEDSA-N
MW332.36 g/mol
LogP0.86
Rot. Bonds5

About (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid

(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid (PubChem CID 66967509) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
PubChem CID66967509
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2
InChIInChI=1S/C16H20N4O4/c21-14(22)2-1-12-9-13-11-20(16(23)18-15(13)17-10-12)4-3-19-5-7-24-8-6-19/h1-2,9-10H,3-8,11H2,(H,21,22)(H,17,18,23)/b2-1+
InChIKeyDOQIIUDNWYMZQL-OWOJBTEDSA-N
XLogP0.86
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid
CID 66967513
N-methyl-N-[(4-methylnaphthalen-1-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66967387
N-[(2,3-diethoxyphenyl)methyl]-N-methyl-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66967590
N-methyl-N-[(3-methyl-1-benzothiophen-2-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide;hydrochloride
CID 66966917
(E)-3-(7-oxospiro[5,8-dihydro-1,8-naphthyridine-6,4'-oxane]-3-yl)prop-2-enoic acid
CID 118087115
2-[(4-methylnaphthalen-1-yl)methyl]-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enamide
CID 159084723
4-(2-morpholin-4-ylethyl)-7-[(E)-3-oxo-3-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)prop-1-enyl]-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-2-one
CID 71599672
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid
CID 59456909
(E)-3-[4-(2-ethoxy-2-oxoethyl)-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl]prop-2-enoic acid;hydrochloride
CID 66966559
(E)-3-(5-methyl-4-oxo-1,2,3,6-tetrahydropyrido[2,3-b][1,5]diazocin-8-yl)prop-2-enoic acid
CID 59332871
3-(13-acetyl-10-oxo-1,7,9,13-tetrazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-trien-5-yl)prop-2-enoic acid
CID 123625625
(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid
CID 59456971

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid (CID 66967509) is (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid is O=C(O)/C=C/c1cnc2c(c1)CN(CCN1CCOCC1)C(=O)N2.
What is the InChIKey of (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid?
The InChIKey is DOQIIUDNWYMZQL-OWOJBTEDSA-N. The full InChI is InChI=1S/C16H20N4O4/c21-14(22)2-1-12-9-13-11-20(16(23)18-15(13)17-10-12)4-3-19-5-7-24-8-6-19/h1-2,9-10H,3-8,11H2,(H,21,22)(H,17,18,23)/b2-1+.
What are the key properties of (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid?
(E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid has a molecular weight of 332.36 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(2-morpholin-4-ylethyl)-2-oxo-1,4-dihydropyrido[2,3-d]pyrimidin-6-yl]prop-2-enoic acid is sourced from PubChem (CID 66967509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).