8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C17H11ClFN5O2S — CID 137053311

IUPAC8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1ncc(-c2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)nc23)s1
InChIInChI=1S/C17H11ClFN5O2S/c18-10-5-8(1-2-11(10)19)26-7-13-23-14-9(16(25)24-13)3-4-21-15(14)12-6-22-17(20)27-12/h1-6H,7H2,(H2,20,22)(H,23,24,25)
InChIKeyWVKPBEHQGHLYIO-UHFFFAOYSA-N
MW403.83 g/mol
LogP3.40
Rot. Bonds4

About 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053311) has the molecular formula C17H11ClFN5O2S and a molecular weight of 403.83 g/mol. Its IUPAC name is 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137053311
Molecular FormulaC17H11ClFN5O2S
Molecular Weight403.83 g/mol
Exact Mass403.03
IUPAC Name8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESNc1ncc(-c2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)nc23)s1
InChIInChI=1S/C17H11ClFN5O2S/c18-10-5-8(1-2-11(10)19)26-7-13-23-14-9(16(25)24-13)3-4-21-15(14)12-6-22-17(20)27-12/h1-6H,7H2,(H2,20,22)(H,23,24,25)
InChIKeyWVKPBEHQGHLYIO-UHFFFAOYSA-N
XLogP3.40
TPSA106.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.83
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053311) is 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is Nc1ncc(-c2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)nc23)s1.
What is the InChIKey of 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is WVKPBEHQGHLYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2S/c18-10-5-8(1-2-11(10)19)26-7-13-23-14-9(16(25)24-13)3-4-21-15(14)12-6-22-17(20)27-12/h1-6H,7H2,(H2,20,22)(H,23,24,25).
What are the key properties of 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 403.83 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).