2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

C20H23F3N4O2 — CID 136665813

IUPAC2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-14(2-4-15)13-26-7-5-16-17(6-8-26)24-19(25-18(16)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28)
InChIKeyPHAFKBBWOSFOIP-UHFFFAOYSA-N
MW408.42 g/mol
LogP2.23
Rot. Bonds3

About 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one

2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (PubChem CID 136665813) has the molecular formula C20H23F3N4O2 and a molecular weight of 408.42 g/mol. Its IUPAC name is 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.

Molecular Properties

Compound Name2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
PubChem CID136665813
Molecular FormulaC20H23F3N4O2
Molecular Weight408.42 g/mol
Exact Mass408.18
IUPAC Name2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
SMILESO=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-14(2-4-15)13-26-7-5-16-17(6-8-26)24-19(25-18(16)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28)
InChIKeyPHAFKBBWOSFOIP-UHFFFAOYSA-N
XLogP2.23
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-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

4-(4-Isopropylphenyl)-2-(4-morpholinyl)-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135448837
4-Hydroxy-2-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
CID 135420422
4-[(2,6-difluorophenyl)methyl]-2-morpholino-1H-pyrimidin-6-one
CID 135434832
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-morpholino-1H-pyrimidin-6-one
CID 135434839
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-morpholino-1H-pyrimidin-6-one
CID 135771932
2-(Morpholin-4-YL)-7-{[2-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665498
7-[(5-Chloro-2-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665503
7-[(4-Chloro-2-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665504
2-morpholino-7-(2,4,5-trifluorobenzyl)-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665507
7-(5-bromo-2-fluorobenzyl)-2-morpholino-3,5,6,7,8,9-hexahydro-4H-pyrimido[4,5-d]azepin-4-one
CID 136665818
2-(Morpholin-4-YL)-7-{[3-(trifluoromethyl)phenyl]methyl}-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665499
7-[(2-Chloro-4-fluorophenyl)methyl]-2-(morpholin-4-YL)-3H,4H,5H,6H,7H,8H,9H-pyrimido[4,5-D]azepin-4-one
CID 136665506

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The IUPAC name of 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one (CID 136665813) is 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one.
What is the SMILES notation for 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The canonical SMILES for 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is O=c1[nH]c(N2CCOCC2)nc2c1CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
The InChIKey is PHAFKBBWOSFOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O2/c21-20(22,23)15-3-1-14(2-4-15)13-26-7-5-16-17(6-8-26)24-19(25-18(16)28)27-9-11-29-12-10-27/h1-4H,5-13H2,(H,24,25,28).
What are the key properties of 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one?
2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one has a molecular weight of 408.42 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one is sourced from PubChem (CID 136665813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).