4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

C21H20F4N4O2S — CID 118745385

IUPAC4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccc(F)cc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN4S.C2HF3O2/c1-13-23-16(11-25-13)10-24-8-6-17-18(7-9-24)21-12-22-19(17)14-2-4-15(20)5-3-14;3-2(4,5)1(6)7/h2-5,11-12H,6-10H2,1H3;(H,6,7)
InChIKeyHTWBPJZTMRCHLW-UHFFFAOYSA-N
MW468.48 g/mol
LogP4.28
Rot. Bonds3

About 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid

4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118745385) has the molecular formula C21H20F4N4O2S and a molecular weight of 468.48 g/mol. Its IUPAC name is 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118745385
Molecular FormulaC21H20F4N4O2S
Molecular Weight468.48 g/mol
Exact Mass468.12
IUPAC Name4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccc(F)cc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H19FN4S.C2HF3O2/c1-13-23-16(11-25-13)10-24-8-6-17-18(7-9-24)21-12-22-19(17)14-2-4-15(20)5-3-14;3-2(4,5)1(6)7/h2-5,11-12H,6-10H2,1H3;(H,6,7)
InChIKeyHTWBPJZTMRCHLW-UHFFFAOYSA-N
XLogP4.28
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-[[4-[(4-Phenyl-1,3-thiazol-2-yl)amino]pyrimidin-2-yl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 44529598
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
2-Methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97404828
2-Methyl-4-[(4-pyridin-4-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97516199
4-[[4-(4-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole
CID 97516241
2-Methyl-4-[(4-pyridin-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97516280
2-Methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97516323
3-[[4-[[3,5-Bis(trifluoromethyl)phenyl]methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029205
2-(2,6-Difluorophenyl)-4-[[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylmethyl]-1,3-thiazole
CID 46083343
Methyl [(5-(4-fluorophenyl)-4-{1-[(2-methyl-1,3-thiazol-4-yl)carbonyl]-3-piperidinyl}-2-pyrimidinyl)thio]acetate
CID 45241482
[4-(4-Fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-(1,3-thiazol-4-yl)methanone
CID 97516248
2-[(4-Ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743072

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118745385) is 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCc3ncnc(-c4ccc(F)cc4)c3CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is HTWBPJZTMRCHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4S.C2HF3O2/c1-13-23-16(11-25-13)10-24-8-6-17-18(7-9-24)21-12-22-19(17)14-2-4-15(20)5-3-14;3-2(4,5)1(6)7/h2-5,11-12H,6-10H2,1H3;(H,6,7).
What are the key properties of 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid?
4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 468.48 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-fluorophenyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).