7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C20H25F3N4O3 — CID 118744160

IUPAC7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-14-16-6-10-21(13-15-5-4-12-23-15)11-7-17(16)20-18(19-14)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;(H,6,7)
InChIKeyUEMQATJGWRRRCQ-UHFFFAOYSA-N
MW426.44 g/mol
LogP3.21
Rot. Bonds3

About 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744160) has the molecular formula C20H25F3N4O3 and a molecular weight of 426.44 g/mol. Its IUPAC name is 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744160
Molecular FormulaC20H25F3N4O3
Molecular Weight426.44 g/mol
Exact Mass426.19
IUPAC Name7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCCC2)nc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C18H24N4O.C2HF3O2/c1-14-16-6-10-21(13-15-5-4-12-23-15)11-7-17(16)20-18(19-14)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;(H,6,7)
InChIKeyUEMQATJGWRRRCQ-UHFFFAOYSA-N
XLogP3.21
TPSA82.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744160) is 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is Cc1nc(N2CCCC2)nc2c1CCN(Cc1ccco1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is UEMQATJGWRRRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O.C2HF3O2/c1-14-16-6-10-21(13-15-5-4-12-23-15)11-7-17(16)20-18(19-14)22-8-2-3-9-22;3-2(4,5)1(6)7/h4-5,12H,2-3,6-11,13H2,1H3;(H,6,7).
What are the key properties of 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 426.44 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(furan-2-ylmethyl)-4-methyl-2-pyrrolidin-1-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).