3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

C21H19ClN4O3 — CID 119104594

IUPAC3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1
InChIInChI=1S/C21H19ClN4O3/c22-17-6-2-1-4-14(17)7-8-18(27)25-12-9-15(10-13-25)26-20(28)16-5-3-11-23-19(16)24-21(26)29/h1-8,11,15H,9-10,12-13H2,(H,23,24,29)/b8-7+
InChIKeyNQZJZPCXFIJXCW-BQYQJAHWSA-N
MW410.86 g/mol
LogP2.62
Rot. Bonds3

About 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione

3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 119104594) has the molecular formula C21H19ClN4O3 and a molecular weight of 410.86 g/mol. Its IUPAC name is 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
PubChem CID119104594
Molecular FormulaC21H19ClN4O3
Molecular Weight410.86 g/mol
Exact Mass410.11
IUPAC Name3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1
InChIInChI=1S/C21H19ClN4O3/c22-17-6-2-1-4-14(17)7-8-18(27)25-12-9-15(10-13-25)26-20(28)16-5-3-11-23-19(16)24-21(26)29/h1-8,11,15H,9-10,12-13H2,(H,23,24,29)/b8-7+
InChIKeyNQZJZPCXFIJXCW-BQYQJAHWSA-N
XLogP2.62
TPSA88.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione (CID 119104594) is 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is O=C(/C=C/c1ccccc1Cl)N1CCC(n2c(=O)[nH]c3ncccc3c2=O)CC1.
What is the InChIKey of 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
The InChIKey is NQZJZPCXFIJXCW-BQYQJAHWSA-N. The full InChI is InChI=1S/C21H19ClN4O3/c22-17-6-2-1-4-14(17)7-8-18(27)25-12-9-15(10-13-25)26-20(28)16-5-3-11-23-19(16)24-21(26)29/h1-8,11,15H,9-10,12-13H2,(H,23,24,29)/b8-7+.
What are the key properties of 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione?
3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 410.86 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 119104594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).