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

C16H20F3N5O2S — CID 118743074

IUPACN,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.C2HF3O2/c1-18(2)14-11-3-6-19(9-13-15-5-8-20-13)7-4-12(11)16-10-17-14;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7)
InChIKeyWGGVBMXVFBOYMV-UHFFFAOYSA-N
MW403.43 g/mol
LogP2.23
Rot. Bonds3

About 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

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 (PubChem CID 118743074) has the molecular formula C16H20F3N5O2S and a molecular weight of 403.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118743074
Molecular FormulaC16H20F3N5O2S
Molecular Weight403.43 g/mol
Exact Mass403.13
IUPAC NameN,N-dimethyl-7-(1,3-thiazol-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCN(C)c1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5S.C2HF3O2/c1-18(2)14-11-3-6-19(9-13-15-5-8-20-13)7-4-12(11)16-10-17-14;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7)
InChIKeyWGGVBMXVFBOYMV-UHFFFAOYSA-N
XLogP2.23
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)c1ncnc2c1CCN(Cc1nccs1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is WGGVBMXVFBOYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5S.C2HF3O2/c1-18(2)14-11-3-6-19(9-13-15-5-8-20-13)7-4-12(11)16-10-17-14;3-2(4,5)1(6)7/h5,8,10H,3-4,6-7,9H2,1-2H3;(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 403.43 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118743074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).