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

C21H21F3N4O2S — CID 118744952

IUPAC2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccccc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4S.C2HF3O2/c1-14-22-16(12-24-14)11-23-9-7-17-18(8-10-23)20-13-21-19(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)
InChIKeyJNQVOTSRNYYQSY-UHFFFAOYSA-N
MW450.49 g/mol
LogP4.14
Rot. Bonds3

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

2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118744952) has the molecular formula C21H21F3N4O2S and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118744952
Molecular FormulaC21H21F3N4O2S
Molecular Weight450.49 g/mol
Exact Mass450.13
IUPAC Name2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(-c4ccccc4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H20N4S.C2HF3O2/c1-14-22-16(12-24-14)11-23-9-7-17-18(8-10-23)20-13-21-19(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7)
InChIKeyJNQVOTSRNYYQSY-UHFFFAOYSA-N
XLogP4.14
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-(6-phenylthieno[3,2-d]pyrimidin-4-yl)-1,4-diazepane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 44527185
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
N-[1-phenyl-1-(4-pyrimidin-5-yl-1,3-thiazol-2-yl)ethyl]acetamide
CID 49792789
2-[4-[2-(4-Butylphenyl)-4-methyl-1,3-thiazol-5-yl]pyrimidin-2-yl]-1,1,3,3-tetramethylguanidine
CID 127045443
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
3-[[4-[(2-Methylphenyl)methylamino]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029207

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118744952) is 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1nc(CN2CCc3ncnc(-c4ccccc4)c3CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is JNQVOTSRNYYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4S.C2HF3O2/c1-14-22-16(12-24-14)11-23-9-7-17-18(8-10-23)20-13-21-19(17)15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,12-13H,7-11H2,1H3;(H,6,7).
What are the key properties of 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid has a molecular weight of 450.49 g/mol, XLogP of 4.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(4-phenyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).