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

C16H19F3N4O2S — CID 118743072

IUPAC2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4S.C2HF3O2/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12;3-2(4,5)1(6)7/h5,8,10H,2-4,6-7,9H2,1H3;(H,6,7)
InChIKeyJHTBLCIYONGRTG-UHFFFAOYSA-N
MW388.42 g/mol
LogP2.73
Rot. Bonds3

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

2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743072) has the molecular formula C16H19F3N4O2S and a molecular weight of 388.42 g/mol. Its IUPAC name is 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743072
Molecular FormulaC16H19F3N4O2S
Molecular Weight388.42 g/mol
Exact Mass388.12
IUPAC Name2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCCc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H18N4S.C2HF3O2/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12;3-2(4,5)1(6)7/h5,8,10H,2-4,6-7,9H2,1H3;(H,6,7)
InChIKeyJHTBLCIYONGRTG-UHFFFAOYSA-N
XLogP2.73
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-Ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97381262
2-[(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole
CID 97515927
N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516349
N-ethyl-N-methyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine
CID 97516756
2-[(4-Methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743073
N,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
CID 118743074
2-[(4-Methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743075
2-[[4-(Oxolan-3-yl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118743417
2-Methyl-4-[(4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744942
4-[(4-Cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
CID 118744946
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
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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-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-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743072) is 2-[(4-ethyl-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-[(4-ethyl-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-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is CCc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is JHTBLCIYONGRTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S.C2HF3O2/c1-2-12-11-3-6-18(9-14-15-5-8-19-14)7-4-13(11)17-10-16-12;3-2(4,5)1(6)7/h5,8,10H,2-4,6-7,9H2,1H3;(H,6,7).
What are the key properties of 2-[(4-ethyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(4-ethyl-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 388.42 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-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 118743072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).