2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

C21H21FN4O2 — CID 135864618

IUPAC2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2c(nc(-c3ccc(N)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H21FN4O2/c1-28-19-4-2-3-17(22)16(19)11-26-10-9-15-18(12-26)24-20(25-21(15)27)13-5-7-14(23)8-6-13/h2-8H,9-12,23H2,1H3,(H,24,25,27)
InChIKeyKVUJWNTVJUSUQD-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.73
Rot. Bonds4

About 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one

2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (PubChem CID 135864618) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
PubChem CID135864618
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
SMILESCOc1cccc(F)c1CN1CCc2c(nc(-c3ccc(N)cc3)[nH]c2=O)C1
InChIInChI=1S/C21H21FN4O2/c1-28-19-4-2-3-17(22)16(19)11-26-10-9-15-18(12-26)24-20(25-21(15)27)13-5-7-14(23)8-6-13/h2-8H,9-12,23H2,1H3,(H,24,25,27)
InChIKeyKVUJWNTVJUSUQD-UHFFFAOYSA-N
XLogP2.73
TPSA84.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Fluorophenyl)-3-{[(2-methoxyphenyl)methyl]amino}-1,2-dihydropyrazin-2-one
CID 16025729
N-(3,5-difluorophenyl)-2-(4-methoxyphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136112287
(E)-N-[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]-3-(4-methoxyphenyl)prop-2-enamide
CID 137644351
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(2-methoxyphenyl)acetamide
CID 49807231
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(3-methoxyphenyl)acetamide
CID 49807232
2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxyphenyl)acetamide
CID 49807233
N-(4-ethoxyphenyl)-2-[2-(4-fluorophenyl)-4-methyl-6-oxopyrimidin-1(6H)-yl]acetamide
CID 49807238
2-(4-fluorophenyl)-3-{2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl}-6-methylpyrimidin-4(3H)-one
CID 49807283
2-[4-ethyl-2-(3-fluorophenyl)-6-oxopyrimidin-1(6H)-yl]-N-(4-methoxyphenyl)acetamide
CID 49813885
2-(4-fluorophenyl)-7-[3-(3-methoxyphenyl)propanoyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(1H)-one
CID 136112244
2-(4-Methoxyphenyl)-4-oxo-N-[4-(trifluoromethyl)phenyl]-1H,4H,5H,6H,7H,8H-pyrido[3,4-D]pyrimidine-7-carboxamide
CID 136112288
2-(4-fluorophenyl)-N-(4-methoxy-2-methylphenyl)-4-oxo-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidine-7-carboxamide
CID 136251468

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The IUPAC name of 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one (CID 135864618) is 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one.
What is the SMILES notation for 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The canonical SMILES for 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is COc1cccc(F)c1CN1CCc2c(nc(-c3ccc(N)cc3)[nH]c2=O)C1.
What is the InChIKey of 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
The InChIKey is KVUJWNTVJUSUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c1-28-19-4-2-3-17(22)16(19)11-26-10-9-15-18(12-26)24-20(25-21(15)27)13-5-7-14(23)8-6-13/h2-8H,9-12,23H2,1H3,(H,24,25,27).
What are the key properties of 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one?
2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one has a molecular weight of 380.42 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-7-[(2-fluoro-6-methoxyphenyl)methyl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 135864618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).