2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

C25H27F2N5O2 — CID 145043483

IUPAC2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILES[H]/N=C(/c1nc2c(c(=O)[nH]1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C25H27F2N5O2/c1-3-32-10-9-22-18(14-32)25(33)31-24(30-22)23(28)16-7-5-6-8-21(16)29-13-17-19(26)11-15(34-4-2)12-20(17)27/h5-8,11-12,28-29H,3-4,9-10,13-14H2,1-2H3,(H,30,31,33)/b28-23+
InChIKeyGROQSAIZLFIVNI-WEMUOSSPSA-N
MW467.52 g/mol
LogP3.85
Rot. Bonds8

About 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one

2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (PubChem CID 145043483) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
PubChem CID145043483
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
SMILES[H]/N=C(/c1nc2c(c(=O)[nH]1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F
InChIInChI=1S/C25H27F2N5O2/c1-3-32-10-9-22-18(14-32)25(33)31-24(30-22)23(28)16-7-5-6-8-21(16)29-13-17-19(26)11-15(34-4-2)12-20(17)27/h5-8,11-12,28-29H,3-4,9-10,13-14H2,1-2H3,(H,30,31,33)/b28-23+
InChIKeyGROQSAIZLFIVNI-WEMUOSSPSA-N
XLogP3.85
TPSA94.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(2,4-difluorophenyl)methoxy]phenyl]-3H-quinazolin-4-one
CID 137645181
4-[[2-(Dimethylamino)-1-[3-[(3-fluoro-4-methoxybenzoyl)amino]phenyl]ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68078580
N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
2-(4-(4-ethoxyphenyl)-6-oxopyrimidin-1(6H)-yl)-N-(2-fluorophenyl)acetamide
CID 25885223
N-(4-ethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807238
2-(4-Methoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carboxamide
CID 136112288
N-(4-ethoxyphenyl)-2-(4-fluorophenyl)-4-oxo-4,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7(1H)-carboxamide
CID 136338988
(3E)-6-[3-(dimethylamino)propylamino]-7-fluoro-3-[(4-propoxyphenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 137654247
2-[4-(2-fluoroethoxy)phenyl]-3H-quinazolin-4-one
CID 172469467
2-[4-(3-methyl-4-oxoquinazolin-2-yl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 177641086
2-[4-(3-ethyl-4-oxoquinazolin-2-yl)phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 177641403
N-(4-fluorophenyl)-2-[4-(3-methyl-4-oxoquinazolin-2-yl)phenoxy]acetamide
CID 177642552

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one (CID 145043483) is 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is [H]/N=C(/c1nc2c(c(=O)[nH]1)CN(CC)CC2)c1ccccc1NCc1c(F)cc(OCC)cc1F.
What is the InChIKey of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
The InChIKey is GROQSAIZLFIVNI-WEMUOSSPSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c1-3-32-10-9-22-18(14-32)25(33)31-24(30-22)23(28)16-7-5-6-8-21(16)29-13-17-19(26)11-15(34-4-2)12-20(17)27/h5-8,11-12,28-29H,3-4,9-10,13-14H2,1-2H3,(H,30,31,33)/b28-23+.
What are the key properties of 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one?
2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one has a molecular weight of 467.52 g/mol, XLogP of 3.85, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-ethoxy-2,6-difluorophenyl)methylamino]benzenecarboximidoyl]-6-ethyl-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 145043483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).