2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

C16H21F3N4O4 — CID 155863054

IUPAC2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NCc1cc(=O)n2c(n1)CNCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c19-13(6-10-2-3-10)16-8-11-7-14(20)18-5-1-4-15-9-12(18)17-11;3-2(4,5)1(6)7/h7,10,15H,1-6,8-9H2,(H,16,19);(H,6,7)
InChIKeyVLOOSRNSLNDMQV-UHFFFAOYSA-N
MW390.36 g/mol
LogP0.79
Rot. Bonds4

About 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid

2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (PubChem CID 155863054) has the molecular formula C16H21F3N4O4 and a molecular weight of 390.36 g/mol. Its IUPAC name is 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
PubChem CID155863054
Molecular FormulaC16H21F3N4O4
Molecular Weight390.36 g/mol
Exact Mass390.15
IUPAC Name2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CC1CC1)NCc1cc(=O)n2c(n1)CNCCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H20N4O2.C2HF3O2/c19-13(6-10-2-3-10)16-8-11-7-14(20)18-5-1-4-15-9-12(18)17-11;3-2(4,5)1(6)7/h7,10,15H,1-6,8-9H2,(H,16,19);(H,6,7)
InChIKeyVLOOSRNSLNDMQV-UHFFFAOYSA-N
XLogP0.79
TPSA113.32 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid (CID 155863054) is 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is O=C(CC1CC1)NCc1cc(=O)n2c(n1)CNCCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
The InChIKey is VLOOSRNSLNDMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.C2HF3O2/c19-13(6-10-2-3-10)16-8-11-7-14(20)18-5-1-4-15-9-12(18)17-11;3-2(4,5)1(6)7/h7,10,15H,1-6,8-9H2,(H,16,19);(H,6,7).
What are the key properties of 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid?
2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid has a molecular weight of 390.36 g/mol, XLogP of 0.79, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]acetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155863054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).