3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate

C25H24ClN4O5+ — CID 118875469

IUPAC3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESCc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)C(=O)[N+](C)(CCCOC=O)C(=O)N3)cn1
InChIInChI=1S/C25H23ClN4O5/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(2,25(33)29-23)10-3-11-34-15-31/h4-9,13-15H,3,10-12H2,1-2H3/p+1
InChIKeyPHFHJCJVFHEVIA-UHFFFAOYSA-O
MW495.94 g/mol
LogP4.52
Rot. Bonds9

About 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate

3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (PubChem CID 118875469) has the molecular formula C25H24ClN4O5+ and a molecular weight of 495.94 g/mol. Its IUPAC name is 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.

Molecular Properties

Compound Name3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
PubChem CID118875469
Molecular FormulaC25H24ClN4O5+
Molecular Weight495.94 g/mol
Exact Mass495.14
IUPAC Name3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate
SMILESCc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)C(=O)[N+](C)(CCCOC=O)C(=O)N3)cn1
InChIInChI=1S/C25H23ClN4O5/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(2,25(33)29-23)10-3-11-34-15-31/h4-9,13-15H,3,10-12H2,1-2H3/p+1
InChIKeyPHFHJCJVFHEVIA-UHFFFAOYSA-O
XLogP4.52
TPSA107.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The IUPAC name of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate (CID 118875469) is 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate.
What is the SMILES notation for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The canonical SMILES for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is Cc1ccc(Oc2cnc3c(c2Cc2ccc(Cl)cc2)C(=O)[N+](C)(CCCOC=O)C(=O)N3)cn1.
What is the InChIKey of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
The InChIKey is PHFHJCJVFHEVIA-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H23ClN4O5/c1-16-4-9-19(13-27-16)35-21-14-28-23-22(20(21)12-17-5-7-18(26)8-6-17)24(32)30(2,25(33)29-23)10-3-11-34-15-31/h4-9,13-15H,3,10-12H2,1-2H3/p+1.
What are the key properties of 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate?
3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate has a molecular weight of 495.94 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-chlorophenyl)methyl]-3-methyl-6-[(6-methyl-3-pyridinyl)oxy]-2,4-dioxo-1H-pyrido[2,3-d]pyrimidin-3-ium-3-yl]propyl formate is sourced from PubChem (CID 118875469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).