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

C19H28F3N5O3 — CID 118742825

IUPAC2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.C2HF3O2/c1-13-14-6-10-21(16(23)12-20(2)3)11-7-15(14)19-17(18-13)22-8-4-5-9-22;3-2(4,5)1(6)7/h4-12H2,1-3H3;(H,6,7)
InChIKeyMXDWNHOWVBDQCS-UHFFFAOYSA-N
MW431.46 g/mol
LogP1.51
Rot. Bonds3

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

2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (PubChem CID 118742825) has the molecular formula C19H28F3N5O3 and a molecular weight of 431.46 g/mol. Its IUPAC name is 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-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-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
PubChem CID118742825
Molecular FormulaC19H28F3N5O3
Molecular Weight431.46 g/mol
Exact Mass431.21
IUPAC Name2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O.C2HF3O2/c1-13-14-6-10-21(16(23)12-20(2)3)11-7-15(14)19-17(18-13)22-8-4-5-9-22;3-2(4,5)1(6)7/h4-12H2,1-3H3;(H,6,7)
InChIKeyMXDWNHOWVBDQCS-UHFFFAOYSA-N
XLogP1.51
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.46
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-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-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid (CID 118742825) is 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-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-methyl-2-pyrrolidin-1-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-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is Cc1nc(N2CCCC2)nc2c1CCN(C(=O)CN(C)C)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MXDWNHOWVBDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O.C2HF3O2/c1-13-14-6-10-21(16(23)12-20(2)3)11-7-15(14)19-17(18-13)22-8-4-5-9-22;3-2(4,5)1(6)7/h4-12H2,1-3H3;(H,6,7).
What are the key properties of 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid?
2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid has a molecular weight of 431.46 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-1-(4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)ethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).