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

C18H21F3N4O2S — CID 118744946

IUPAC4-[(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(C4CC4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-11-19-13(9-21-11)8-20-6-4-14-15(5-7-20)17-10-18-16(14)12-2-3-12;3-2(4,5)1(6)7/h9-10,12H,2-8H2,1H3;(H,6,7)
InChIKeyBWGITFUMKMDYGA-UHFFFAOYSA-N
MW414.45 g/mol
LogP3.35
Rot. Bonds3

About 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

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 (PubChem CID 118744946) has the molecular formula C18H21F3N4O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
PubChem CID118744946
Molecular FormulaC18H21F3N4O2S
Molecular Weight414.45 g/mol
Exact Mass414.13
IUPAC Name4-[(4-cyclopropyl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-2-methyl-1,3-thiazole;2,2,2-trifluoroacetic acid
SMILESCc1nc(CN2CCc3ncnc(C4CC4)c3CC2)cs1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4S.C2HF3O2/c1-11-19-13(9-21-11)8-20-6-4-14-15(5-7-20)17-10-18-16(14)12-2-3-12;3-2(4,5)1(6)7/h9-10,12H,2-8H2,1H3;(H,6,7)
InChIKeyBWGITFUMKMDYGA-UHFFFAOYSA-N
XLogP3.35
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(CN2CCc3ncnc(C4CC4)c3CC2)cs1.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BWGITFUMKMDYGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4S.C2HF3O2/c1-11-19-13(9-21-11)8-20-6-4-14-15(5-7-20)17-10-18-16(14)12-2-3-12;3-2(4,5)1(6)7/h9-10,12H,2-8H2,1H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 414.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118744946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).