3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid

C24H25F3N4O4 — CID 166239406

IUPAC3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Cn2cnc3c(c2=O)CCNCC3)c(C)n1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-15-12-19(16(2)26(15)17-6-4-3-5-7-17)21(27)13-25-14-24-20-9-11-23-10-8-18(20)22(25)28;3-2(4,5)1(6)7/h3-7,12,14,23H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyHASPBHABZWDDHR-UHFFFAOYSA-N
MW490.48 g/mol
LogP2.86
Rot. Bonds4

About 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid

3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 166239406) has the molecular formula C24H25F3N4O4 and a molecular weight of 490.48 g/mol. Its IUPAC name is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID166239406
Molecular FormulaC24H25F3N4O4
Molecular Weight490.48 g/mol
Exact Mass490.18
IUPAC Name3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1cc(C(=O)Cn2cnc3c(c2=O)CCNCC3)c(C)n1-c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H24N4O2.C2HF3O2/c1-15-12-19(16(2)26(15)17-6-4-3-5-7-17)21(27)13-25-14-24-20-9-11-23-10-8-18(20)22(25)28;3-2(4,5)1(6)7/h3-7,12,14,23H,8-11,13H2,1-2H3;(H,6,7)
InChIKeyHASPBHABZWDDHR-UHFFFAOYSA-N
XLogP2.86
TPSA106.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.48
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid (CID 166239406) is 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid is Cc1cc(C(=O)Cn2cnc3c(c2=O)CCNCC3)c(C)n1-c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is HASPBHABZWDDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2.C2HF3O2/c1-15-12-19(16(2)26(15)17-6-4-3-5-7-17)21(27)13-25-14-24-20-9-11-23-10-8-18(20)22(25)28;3-2(4,5)1(6)7/h3-7,12,14,23H,8-11,13H2,1-2H3;(H,6,7).
What are the key properties of 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid?
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 490.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166239406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).