1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one

C18H26N6O — CID 97467282

IUPAC1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1CCc2ncc(CN(C)Cc3cncnc3)n2CC1
InChIInChI=1S/C18H26N6O/c1-3-4-18(25)23-6-5-17-21-11-16(24(17)8-7-23)13-22(2)12-15-9-19-14-20-10-15/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyKIRIPRASXWECMP-UHFFFAOYSA-N
MW342.45 g/mol
LogP1.49
Rot. Bonds6

About 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one

1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one (PubChem CID 97467282) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one
PubChem CID97467282
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one
SMILESCCCC(=O)N1CCc2ncc(CN(C)Cc3cncnc3)n2CC1
InChIInChI=1S/C18H26N6O/c1-3-4-18(25)23-6-5-17-21-11-16(24(17)8-7-23)13-22(2)12-15-9-19-14-20-10-15/h9-11,14H,3-8,12-13H2,1-2H3
InChIKeyKIRIPRASXWECMP-UHFFFAOYSA-N
XLogP1.49
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one with MolForge

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Related Compounds

[4-[(1-Ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 56802161
N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]cyclobutanecarboxamide
CID 97467207
N-[[5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]acetamide
CID 97519591
2-[[8-(5-Methylpyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyridazin-3-one
CID 118743355
1-[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]-N,N-dimethylmethanamine
CID 97466934
1-[[8-(5-Fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 131654700
1-[[(6R)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462872
1-[[(6S)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepin-6-yl]methyl]pyrrolidin-2-one
CID 97462873
2-cyclopropyl-N-[[7-(5-fluoropyrimidin-2-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]acetamide
CID 97467189
[3-[(Dimethylamino)methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]-(1-fluorocyclopropyl)methanone
CID 131682974
N,N-dimethyl-3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155831175
3-[[Methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide;2,2,2-trifluoroacetic acid
CID 155842544

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one?
The IUPAC name of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one (CID 97467282) is 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one.
What is the SMILES notation for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one?
The canonical SMILES for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one is CCCC(=O)N1CCc2ncc(CN(C)Cc3cncnc3)n2CC1.
What is the InChIKey of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one?
The InChIKey is KIRIPRASXWECMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-3-4-18(25)23-6-5-17-21-11-16(24(17)8-7-23)13-22(2)12-15-9-19-14-20-10-15/h9-11,14H,3-8,12-13H2,1-2H3.
What are the key properties of 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one?
1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one is sourced from PubChem (CID 97467282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).