3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid

C18H20ClN3O3 — CID 126630272

IUPAC3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1COc1ncc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C18H20ClN3O3/c1-12-3-2-4-15(19)14(12)11-25-18-20-9-13-10-22(8-6-17(23)24)7-5-16(13)21-18/h2-4,9H,5-8,10-11H2,1H3,(H,23,24)
InChIKeyFQEHOEGVXTZPCD-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.85
Rot. Bonds6

About 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid

3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (PubChem CID 126630272) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
PubChem CID126630272
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid
SMILESCc1cccc(Cl)c1COc1ncc2c(n1)CCN(CCC(=O)O)C2
InChIInChI=1S/C18H20ClN3O3/c1-12-3-2-4-15(19)14(12)11-25-18-20-9-13-10-22(8-6-17(23)24)7-5-16(13)21-18/h2-4,9H,5-8,10-11H2,1H3,(H,23,24)
InChIKeyFQEHOEGVXTZPCD-UHFFFAOYSA-N
XLogP2.85
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The IUPAC name of 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid (CID 126630272) is 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The canonical SMILES for 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is Cc1cccc(Cl)c1COc1ncc2c(n1)CCN(CCC(=O)O)C2.
What is the InChIKey of 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
The InChIKey is FQEHOEGVXTZPCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-12-3-2-4-15(19)14(12)11-25-18-20-9-13-10-22(8-6-17(23)24)7-5-16(13)21-18/h2-4,9H,5-8,10-11H2,1H3,(H,23,24).
What are the key properties of 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid?
3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid has a molecular weight of 361.83 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(2-chloro-6-methylphenyl)methoxy]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]propanoic acid is sourced from PubChem (CID 126630272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).