2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 118742823

IUPAC2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCc2ncnc(-c3cncnc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-21(2)9-15(23)22-5-3-13-14(4-6-22)19-11-20-16(13)12-7-17-10-18-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyUMCLASHYZHFQFP-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.06
Rot. Bonds3

About 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid

2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742823) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742823
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCN(C)CC(=O)N1CCc2ncnc(-c3cncnc3)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-21(2)9-15(23)22-5-3-13-14(4-6-22)19-11-20-16(13)12-7-17-10-18-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7)
InChIKeyUMCLASHYZHFQFP-UHFFFAOYSA-N
XLogP1.06
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118742823) is 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is CN(C)CC(=O)N1CCc2ncnc(-c3cncnc3)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is UMCLASHYZHFQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-21(2)9-15(23)22-5-3-13-14(4-6-22)19-11-20-16(13)12-7-17-10-18-8-12;3-2(4,5)1(6)7/h7-8,10-11H,3-6,9H2,1-2H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-pyrimidin-5-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).