1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione

C27H22FN3O5 — CID 169101040

IUPAC1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c(=O)c3cnc(-c4cc(OC)cc5ccccc45)c(F)c32)c(OC)c1
InChIInChI=1S/C27H22FN3O5/c1-34-17-9-8-16(22(12-17)36-3)14-31-25-21(26(32)30-27(31)33)13-29-24(23(25)28)20-11-18(35-2)10-15-6-4-5-7-19(15)20/h4-13H,14H2,1-3H3,(H,30,32,33)
InChIKeyNEIJTQOCFUIKKC-UHFFFAOYSA-N
MW487.49 g/mol
LogP4.12
Rot. Bonds6

About 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione

1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione (PubChem CID 169101040) has the molecular formula C27H22FN3O5 and a molecular weight of 487.49 g/mol. Its IUPAC name is 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione
PubChem CID169101040
Molecular FormulaC27H22FN3O5
Molecular Weight487.49 g/mol
Exact Mass487.15
IUPAC Name1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione
SMILESCOc1ccc(Cn2c(=O)[nH]c(=O)c3cnc(-c4cc(OC)cc5ccccc45)c(F)c32)c(OC)c1
InChIInChI=1S/C27H22FN3O5/c1-34-17-9-8-16(22(12-17)36-3)14-31-25-21(26(32)30-27(31)33)13-29-24(23(25)28)20-11-18(35-2)10-15-6-4-5-7-19(15)20/h4-13H,14H2,1-3H3,(H,30,32,33)
InChIKeyNEIJTQOCFUIKKC-UHFFFAOYSA-N
XLogP4.12
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.49
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione (CID 169101040) is 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione is COc1ccc(Cn2c(=O)[nH]c(=O)c3cnc(-c4cc(OC)cc5ccccc45)c(F)c32)c(OC)c1.
What is the InChIKey of 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione?
The InChIKey is NEIJTQOCFUIKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22FN3O5/c1-34-17-9-8-16(22(12-17)36-3)14-31-25-21(26(32)30-27(31)33)13-29-24(23(25)28)20-11-18(35-2)10-15-6-4-5-7-19(15)20/h4-13H,14H2,1-3H3,(H,30,32,33).
What are the key properties of 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione?
1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione has a molecular weight of 487.49 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-7-(3-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 169101040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).