1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid

C19H28F3N5O5 — CID 155854107

IUPAC1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCc1cc(=O)n2c(n1)CN(C1CCOCC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-20(2)17(24)18-11-13-10-16(23)22-7-3-6-21(12-15(22)19-13)14-4-8-25-9-5-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyGOASCWLOLDWXCR-UHFFFAOYSA-N
MW463.46 g/mol
LogP1.03
Rot. Bonds3

About 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid

1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 155854107) has the molecular formula C19H28F3N5O5 and a molecular weight of 463.46 g/mol. Its IUPAC name is 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID155854107
Molecular FormulaC19H28F3N5O5
Molecular Weight463.46 g/mol
Exact Mass463.20
IUPAC Name1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid
SMILESCN(C)C(=O)NCc1cc(=O)n2c(n1)CN(C1CCOCC1)CCC2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H27N5O3.C2HF3O2/c1-20(2)17(24)18-11-13-10-16(23)22-7-3-6-21(12-15(22)19-13)14-4-8-25-9-5-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3,(H,18,24);(H,6,7)
InChIKeyGOASCWLOLDWXCR-UHFFFAOYSA-N
XLogP1.03
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.46
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid (CID 155854107) is 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid is CN(C)C(=O)NCc1cc(=O)n2c(n1)CN(C1CCOCC1)CCC2.O=C(O)C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is GOASCWLOLDWXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O3.C2HF3O2/c1-20(2)17(24)18-11-13-10-16(23)22-7-3-6-21(12-15(22)19-13)14-4-8-25-9-5-14;3-2(4,5)1(6)7/h10,14H,3-9,11-12H2,1-2H3,(H,18,24);(H,6,7).
What are the key properties of 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid?
1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 463.46 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-[[9-(oxan-4-yl)-4-oxo-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl]methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).