9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

C20H28F3N5O4 — CID 171672910

IUPAC9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21;3-2(4,5)1(6)7/h12H,1-11,13-14H2;(H,6,7)
InChIKeyLYLQXZQOAYDPHS-UHFFFAOYSA-N
MW459.47 g/mol
LogP1.89
Rot. Bonds2

About 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid

9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 171672910) has the molecular formula C20H28F3N5O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
PubChem CID171672910
Molecular FormulaC20H28F3N5O4
Molecular Weight459.47 g/mol
Exact Mass459.21
IUPAC Name9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H27N5O2.C2HF3O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21;3-2(4,5)1(6)7/h12H,1-11,13-14H2;(H,6,7)
InChIKeyLYLQXZQOAYDPHS-UHFFFAOYSA-N
XLogP1.89
TPSA98.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-oxo-9-propyl-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 118742797
N-cyclopentyl-4-oxo-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepine-9-carboxamide;2,2,2-trifluoroacetic acid
CID 155826666
N-[(4-oxo-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a][1,4]diazepin-2-yl)methyl]pyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155853749
9-(Pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one
CID 97467710

Frequently Asked Questions

What is the IUPAC name of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid (CID 171672910) is 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is O=C(N1CCCC1)N1CCCn2c(nc(CN3CCCC3)cc2=O)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is LYLQXZQOAYDPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2.C2HF3O2/c24-17-12-15(13-20-6-1-2-7-20)19-16-14-22(10-5-11-23(16)17)18(25)21-8-3-4-9-21;3-2(4,5)1(6)7/h12H,1-11,13-14H2;(H,6,7).
What are the key properties of 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid?
9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(pyrrolidine-1-carbonyl)-2-(pyrrolidin-1-ylmethyl)-6,7,8,10-tetrahydropyrimido[1,2-a][1,4]diazepin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 171672910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).