1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 155827580

IUPAC1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-12(2)22-5-4-6-23-15(11-22)20-14(7-16(23)24)9-18-17(25)13-8-19-21(3)10-13;3-2(4,5)1(6)7/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,18,25);(H,6,7)
InChIKeyAIZZLLYTOKXDBC-UHFFFAOYSA-N
MW458.44 g/mol
LogP1.15
Rot. Bonds4

About 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155827580) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155827580
Molecular FormulaC19H25F3N6O4
Molecular Weight458.44 g/mol
Exact Mass458.19
IUPAC Name1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N6O2.C2HF3O2/c1-12(2)22-5-4-6-23-15(11-22)20-14(7-16(23)24)9-18-17(25)13-8-19-21(3)10-13;3-2(4,5)1(6)7/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,18,25);(H,6,7)
InChIKeyAIZZLLYTOKXDBC-UHFFFAOYSA-N
XLogP1.15
TPSA122.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155827580) is 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is CC(C)N1CCCn2c(nc(CNC(=O)c3cnn(C)c3)cc2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is AIZZLLYTOKXDBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-12(2)22-5-4-6-23-15(11-22)20-14(7-16(23)24)9-18-17(25)13-8-19-21(3)10-13;3-2(4,5)1(6)7/h7-8,10,12H,4-6,9,11H2,1-3H3,(H,18,25);(H,6,7).
What are the key properties of 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 1.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[(4-oxo-9-propan-2-yl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155827580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).