7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

C16H25F3N4O3 — CID 118744498

IUPAC7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2ncnc(NC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O.C2HF3O2/c1-11(2)17-14-12-4-6-18(8-9-19-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H,15,16,17);(H,6,7)
InChIKeySKWNWWRSRDNQQV-UHFFFAOYSA-N
MW378.40 g/mol
LogP1.98
Rot. Bonds5

About 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid

7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 118744498) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID118744498
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Name7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2ncnc(NC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H24N4O.C2HF3O2/c1-11(2)17-14-12-4-6-18(8-9-19-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H,15,16,17);(H,6,7)
InChIKeySKWNWWRSRDNQQV-UHFFFAOYSA-N
XLogP1.98
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid (CID 118744498) is 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is COCCN1CCc2ncnc(NC(C)C)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is SKWNWWRSRDNQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O.C2HF3O2/c1-11(2)17-14-12-4-6-18(8-9-19-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3,(H,15,16,17);(H,6,7).
What are the key properties of 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid?
7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 378.40 g/mol, XLogP of 1.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-N-propan-2-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).