4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid

C21H26F3N5O3 — CID 118744098

IUPAC4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCOCC2)nc2c1CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-17-4-7-23(14-16-3-2-6-20-13-16)8-5-18(17)22-19(21-15)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-3,6,13H,4-5,7-12,14H2,1H3;(H,6,7)
InChIKeyWOKFKKMTVWROKH-UHFFFAOYSA-N
MW453.47 g/mol
LogP2.25
Rot. Bonds3

About 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid

4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid (PubChem CID 118744098) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid
PubChem CID118744098
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Name4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid
SMILESCc1nc(N2CCOCC2)nc2c1CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F
InChIInChI=1S/C19H25N5O.C2HF3O2/c1-15-17-4-7-23(14-16-3-2-6-20-13-16)8-5-18(17)22-19(21-15)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-3,6,13H,4-5,7-12,14H2,1H3;(H,6,7)
InChIKeyWOKFKKMTVWROKH-UHFFFAOYSA-N
XLogP2.25
TPSA91.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid (CID 118744098) is 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid is Cc1nc(N2CCOCC2)nc2c1CCN(Cc1cccnc1)CC2.O=C(O)C(F)(F)F.
What is the InChIKey of 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is WOKFKKMTVWROKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O.C2HF3O2/c1-15-17-4-7-23(14-16-3-2-6-20-13-16)8-5-18(17)22-19(21-15)24-9-11-25-12-10-24;3-2(4,5)1(6)7/h2-3,6,13H,4-5,7-12,14H2,1H3;(H,6,7).
What are the key properties of 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid?
4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 453.47 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-7-(pyridin-3-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-2-yl]morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).