[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

C18H21F3N6O3 — CID 118743569

IUPAC[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14;3-2(4,5)1(6)7/h6-7,10-11H,3-5,8-9H2,1-2H3;(H,6,7)
InChIKeyMTCXFHLQZFBOJI-UHFFFAOYSA-N
MW426.40 g/mol
LogP1.60
Rot. Bonds3

About [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid

[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743569) has the molecular formula C18H21F3N6O3 and a molecular weight of 426.40 g/mol. Its IUPAC name is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
PubChem CID118743569
Molecular FormulaC18H21F3N6O3
Molecular Weight426.40 g/mol
Exact Mass426.16
IUPAC Name[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N6O.C2HF3O2/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14;3-2(4,5)1(6)7/h6-7,10-11H,3-5,8-9H2,1-2H3;(H,6,7)
InChIKeyMTCXFHLQZFBOJI-UHFFFAOYSA-N
XLogP1.60
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 ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid (CID 118743569) is [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C(=O)c1cnccn1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
The InChIKey is MTCXFHLQZFBOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O.C2HF3O2/c1-3-21(2)15-12-4-8-22(9-5-13(12)19-11-20-15)16(23)14-10-17-6-7-18-14;3-2(4,5)1(6)7/h6-7,10-11H,3-5,8-9H2,1-2H3;(H,6,7).
What are the key properties of [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid?
[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid has a molecular weight of 426.40 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-pyrazin-2-ylmethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).