1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

C16H23F3N4O4 — CID 118743572

IUPAC1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)COC)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7)
InChIKeyQBCPPRJVECGMPO-UHFFFAOYSA-N
MW392.38 g/mol
LogP1.14
Rot. Bonds4

About 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid

1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (PubChem CID 118743572) has the molecular formula C16H23F3N4O4 and a molecular weight of 392.38 g/mol. Its IUPAC name is 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
PubChem CID118743572
Molecular FormulaC16H23F3N4O4
Molecular Weight392.38 g/mol
Exact Mass392.17
IUPAC Name1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid
SMILESCCN(C)c1ncnc2c1CCN(C(=O)COC)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N4O2.C2HF3O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7)
InChIKeyQBCPPRJVECGMPO-UHFFFAOYSA-N
XLogP1.14
TPSA95.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid (CID 118743572) is 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is CCN(C)c1ncnc2c1CCN(C(=O)COC)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
The InChIKey is QBCPPRJVECGMPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2.C2HF3O2/c1-4-17(2)14-11-5-7-18(13(19)9-20-3)8-6-12(11)15-10-16-14;3-2(4,5)1(6)7/h10H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid?
1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid has a molecular weight of 392.38 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(methyl)amino]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl]-2-methoxyethanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118743572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).