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

C15H17F3N4O2S — CID 118743075

IUPAC2-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4S.C2HF3O2/c1-10-11-2-5-17(8-13-14-4-7-18-13)6-3-12(11)16-9-15-10;3-2(4,5)1(6)7/h4,7,9H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeyZRVOJVGDEHQJQT-UHFFFAOYSA-N
MW374.39 g/mol
LogP2.48
Rot. Bonds2

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

2-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743075) has the molecular formula C15H17F3N4O2S and a molecular weight of 374.39 g/mol. Its IUPAC name is 2-[(4-methyl-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-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743075
Molecular FormulaC15H17F3N4O2S
Molecular Weight374.39 g/mol
Exact Mass374.10
IUPAC Name2-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4S.C2HF3O2/c1-10-11-2-5-17(8-13-14-4-7-18-13)6-3-12(11)16-9-15-10;3-2(4,5)1(6)7/h4,7,9H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeyZRVOJVGDEHQJQT-UHFFFAOYSA-N
XLogP2.48
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-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-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743075) is 2-[(4-methyl-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-methyl-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-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is Cc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZRVOJVGDEHQJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4S.C2HF3O2/c1-10-11-2-5-17(8-13-14-4-7-18-13)6-3-12(11)16-9-15-10;3-2(4,5)1(6)7/h4,7,9H,2-3,5-6,8H2,1H3;(H,6,7).
What are the key properties of 2-[(4-methyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(4-methyl-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 374.39 g/mol, XLogP of 2.48, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-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 118743075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).