3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

C19H25F3N4O4 — CID 155855146

IUPAC3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-11(2)22-17-14-5-7-21(8-6-16(14)18-10-19-17)9-15-12(3)20-23-13(15)4;3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;(H,6,7)
InChIKeyDSTIRLNYYUVNFC-UHFFFAOYSA-N
MW430.43 g/mol
LogP3.10
Rot. Bonds4

About 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid

3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (PubChem CID 155855146) has the molecular formula C19H25F3N4O4 and a molecular weight of 430.43 g/mol. Its IUPAC name is 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
PubChem CID155855146
Molecular FormulaC19H25F3N4O4
Molecular Weight430.43 g/mol
Exact Mass430.18
IUPAC Name3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid
SMILESCc1noc(C)c1CN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N4O2.C2HF3O2/c1-11(2)22-17-14-5-7-21(8-6-16(14)18-10-19-17)9-15-12(3)20-23-13(15)4;3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;(H,6,7)
InChIKeyDSTIRLNYYUVNFC-UHFFFAOYSA-N
XLogP3.10
TPSA101.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid (CID 155855146) is 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is Cc1noc(C)c1CN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
The InChIKey is DSTIRLNYYUVNFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2.C2HF3O2/c1-11(2)22-17-14-5-7-21(8-6-16(14)18-10-19-17)9-15-12(3)20-23-13(15)4;3-2(4,5)1(6)7/h10-11H,5-9H2,1-4H3;(H,6,7).
What are the key properties of 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid?
3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid has a molecular weight of 430.43 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-4-[(4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-7-yl)methyl]-1,2-oxazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155855146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).