2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

C29H21F4N5O3 — CID 130216543

IUPAC2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C29H21F4N5O3/c1-15(26-22(17-5-4-6-18(30)13-17)25(39)20-7-2-3-8-21(20)40-26)38-28-23(27(35)36-14-37-28)24(34)16-9-11-19(12-10-16)41-29(31,32)33/h2-15,34H,1H3,(H3,35,36,37,38)/b34-24+
InChIKeyIOKZNMNSQNEFFG-JGRMKTMXSA-N
MW563.51 g/mol
LogP6.46
Rot. Bonds7

About 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one

2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (PubChem CID 130216543) has the molecular formula C29H21F4N5O3 and a molecular weight of 563.51 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
PubChem CID130216543
Molecular FormulaC29H21F4N5O3
Molecular Weight563.51 g/mol
Exact Mass563.16
IUPAC Name2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
SMILES[H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1
InChIInChI=1S/C29H21F4N5O3/c1-15(26-22(17-5-4-6-18(30)13-17)25(39)20-7-2-3-8-21(20)40-26)38-28-23(27(35)36-14-37-28)24(34)16-9-11-19(12-10-16)41-29(31,32)33/h2-15,34H,1H3,(H3,35,36,37,38)/b34-24+
InChIKeyIOKZNMNSQNEFFG-JGRMKTMXSA-N
XLogP6.46
TPSA127.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.51
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-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-[1-[[6-amino-5-(3-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 130217107
2-[1-[[6-amino-5-(1,3-dimethylindazole-6-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130217058
2-[1-[[6-amino-5-(4-methoxy-3,5-dimethylbenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-5-fluoro-3-(3-fluorophenyl)chromen-4-one
CID 123518477
[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-(3,5-difluoro-4-methoxyphenyl)methylidene]azanium
CID 163841430
2-[1-[[6-amino-5-[(Z,2E)-5-fluoro-2-(2-methoxyethylidene)pent-3-enimidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 130216909
[[4-amino-6-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethylamino]pyrimidin-5-yl]-[3-(cyclopropylcarbamoyl)phenyl]methylidene]azanium
CID 163543517
4-N-tert-butyl-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 147808602
3-[1-[[6-amino-5-(3-fluoro-5-hydroxybenzenecarboximidoyl)pyrimidin-4-yl]amino]ethyl]-4-cyclohepta-1,3,5-trien-1-ylisochromen-1-one
CID 139471822
6-fluoro-3-(3-fluorophenyl)-2-[(1R)-1-(7H-purin-6-ylamino)ethyl]chromen-4-one
CID 53235314
2-[(1R)-1-[[6-amino-5-(1-propan-2-ylpyrazole-4-carboximidoyl)pyrimidin-4-yl]amino]ethyl]-7-fluoro-3-(3-fluorophenyl)pyrido[1,2-a]pyrimidin-4-one
CID 164731132
2-[1-[4-amino-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 58269117
3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
CID 53235086

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The IUPAC name of 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one (CID 130216543) is 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is [H]/N=C(\c1ccc(OC(F)(F)F)cc1)c1c(N)ncnc1NC(C)c1oc2ccccc2c(=O)c1-c1cccc(F)c1.
What is the InChIKey of 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?
The InChIKey is IOKZNMNSQNEFFG-JGRMKTMXSA-N. The full InChI is InChI=1S/C29H21F4N5O3/c1-15(26-22(17-5-4-6-18(30)13-17)25(39)20-7-2-3-8-21(20)40-26)38-28-23(27(35)36-14-37-28)24(34)16-9-11-19(12-10-16)41-29(31,32)33/h2-15,34H,1H3,(H3,35,36,37,38)/b34-24+.
What are the key properties of 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one?
2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one has a molecular weight of 563.51 g/mol, XLogP of 6.46, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-[4-(trifluoromethoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]ethyl]-3-(3-fluorophenyl)chromen-4-one is sourced from PubChem (CID 130216543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).