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

C15H17F3N4O3S — CID 118743073

IUPAC2-[(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4OS.C2HF3O2/c1-18-13-10-2-5-17(8-12-14-4-7-19-12)6-3-11(10)15-9-16-13;3-2(4,5)1(6)7/h4,7,9H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeyNEICQOWHMFMUDV-UHFFFAOYSA-N
MW390.39 g/mol
LogP2.18
Rot. Bonds3

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

2-[(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (PubChem CID 118743073) has the molecular formula C15H17F3N4O3S and a molecular weight of 390.39 g/mol. Its IUPAC name is 2-[(4-methoxy-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-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118743073
Molecular FormulaC15H17F3N4O3S
Molecular Weight390.39 g/mol
Exact Mass390.10
IUPAC Name2-[(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCOc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N4OS.C2HF3O2/c1-18-13-10-2-5-17(8-12-14-4-7-19-12)6-3-11(10)15-9-16-13;3-2(4,5)1(6)7/h4,7,9H,2-3,5-6,8H2,1H3;(H,6,7)
InChIKeyNEICQOWHMFMUDV-UHFFFAOYSA-N
XLogP2.18
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-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-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid (CID 118743073) is 2-[(4-methoxy-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-methoxy-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-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid is COc1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(4-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
The InChIKey is NEICQOWHMFMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS.C2HF3O2/c1-18-13-10-2-5-17(8-12-14-4-7-19-12)6-3-11(10)15-9-16-13;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-methoxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,3-thiazole;2,2,2-trifluoroacetic acid?
2-[(4-methoxy-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 390.39 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-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 118743073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).