2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

C20H16ClFN4O2S — CID 137152509

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3cccs3)nccc12
InChIInChI=1S/C20H16ClFN4O2S/c21-15-8-12(3-4-16(15)22)28-11-18-25-19-14(20(27)26-18)5-6-24-17(19)10-23-9-13-2-1-7-29-13/h1-8,23H,9-11H2,(H,25,26,27)
InChIKeyXDTOCLFBHWTUJW-UHFFFAOYSA-N
MW430.89 g/mol
LogP4.04
Rot. Bonds7

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137152509) has the molecular formula C20H16ClFN4O2S and a molecular weight of 430.89 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
PubChem CID137152509
Molecular FormulaC20H16ClFN4O2S
Molecular Weight430.89 g/mol
Exact Mass430.07
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3cccs3)nccc12
InChIInChI=1S/C20H16ClFN4O2S/c21-15-8-12(3-4-16(15)22)28-11-18-25-19-14(20(27)26-18)5-6-24-17(19)10-23-9-13-2-1-7-29-13/h1-8,23H,9-11H2,(H,25,26,27)
InChIKeyXDTOCLFBHWTUJW-UHFFFAOYSA-N
XLogP4.04
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(pyridin-4-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137152560
8-(2-amino-1,3-thiazol-5-yl)-2-[(3-chloro-4-fluorophenoxy)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137053311
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137053281
2-[(4-benzylphenoxy)methyl]-8-[(4-pyrrolidin-1-ylbutylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one
CID 137152587
1-[4-[(4-chlorophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290311
N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-2-ylmethanamine
CID 4716146
2-[(thiophen-2-ylmethylamino)methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135460673
1-(3-chloro-4-fluorophenyl)-3-(thiophen-2-ylmethylamino)pyrazin-2-one
CID 20941648
N-[[4-[(3-chloro-4-fluorophenoxy)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 63879023
1-[4-[(2-chlorophenyl)methoxy]phenyl]-N-(thiophen-2-ylmethyl)methanamine;hydrochloride
CID 17290312
2-chloro-6-[(3-chloro-4-fluorophenoxy)methyl]pyridine
CID 79040362
2-[(3-chloro-4-fluorophenoxy)methyl]-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 63879527

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137152509) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is O=c1[nH]c(COc2ccc(F)c(Cl)c2)nc2c(CNCc3cccs3)nccc12.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
The InChIKey is XDTOCLFBHWTUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O2S/c21-15-8-12(3-4-16(15)22)28-11-18-25-19-14(20(27)26-18)5-6-24-17(19)10-23-9-13-2-1-7-29-13/h1-8,23H,9-11H2,(H,25,26,27).
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one?
2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 430.89 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[(thiophen-2-ylmethylamino)methyl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137152509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).