3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide

C15H21N7O — CID 97467285

IUPAC3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
SMILESCN(Cc1cncnc1)Cc1cnc2n1CCN(C(N)=O)CC2
InChIInChI=1S/C15H21N7O/c1-20(9-12-6-17-11-18-7-12)10-13-8-19-14-2-3-21(15(16)23)4-5-22(13)14/h6-8,11H,2-5,9-10H2,1H3,(H2,16,23)
InChIKeyQACNNEQMDMJKFW-UHFFFAOYSA-N
MW315.38 g/mol
LogP0.24
Rot. Bonds4

About 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide

3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide (PubChem CID 97467285) has the molecular formula C15H21N7O and a molecular weight of 315.38 g/mol. Its IUPAC name is 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide.

Molecular Properties

Compound Name3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
PubChem CID97467285
Molecular FormulaC15H21N7O
Molecular Weight315.38 g/mol
Exact Mass315.18
IUPAC Name3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide
SMILESCN(Cc1cncnc1)Cc1cnc2n1CCN(C(N)=O)CC2
InChIInChI=1S/C15H21N7O/c1-20(9-12-6-17-11-18-7-12)10-13-8-19-14-2-3-21(15(16)23)4-5-22(13)14/h6-8,11H,2-5,9-10H2,1H3,(H2,16,23)
InChIKeyQACNNEQMDMJKFW-UHFFFAOYSA-N
XLogP0.24
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

4-N,4-N-dimethyl-6-N-[(7-methyl-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl)methyl]pyrimidine-4,6-diamine
CID 97467288
N-[[5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]acetamide
CID 97519591
N-(2-ethylpyrimidin-5-yl)-4-methyl-1,4-diazepane-1-carboxamide
CID 75518464
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-(1-isobutyl-1H-imidazol-5-yl)-N-[(2-methylpyrimidin-5-yl)methyl]methanamine
CID 131907392
1-(1-isobutyl-1H-imidazol-5-yl)-N-[(2-methoxypyrimidin-5-yl)methyl]methanamine
CID 131929830
5-[1-Methyl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-2-amine
CID 171530536
N-methyl-1-[2-[1-propan-2-yl-4-(trifluoromethyl)imidazol-2-yl]pyrimidin-5-yl]methanamine
CID 177140894
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
1-[3-[[Methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-7-yl]butan-1-one;2,2,2-trifluoroacetic acid
CID 155854207
1-[4-(4-Amino-5-fluoropyrimidin-2-yl)-2-propan-2-ylimidazol-1-yl]ethanone
CID 158083571

Frequently Asked Questions

What is the IUPAC name of 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The IUPAC name of 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide (CID 97467285) is 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide.
What is the SMILES notation for 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The canonical SMILES for 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide is CN(Cc1cncnc1)Cc1cnc2n1CCN(C(N)=O)CC2.
What is the InChIKey of 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
The InChIKey is QACNNEQMDMJKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O/c1-20(9-12-6-17-11-18-7-12)10-13-8-19-14-2-3-21(15(16)23)4-5-22(13)14/h6-8,11H,2-5,9-10H2,1H3,(H2,16,23).
What are the key properties of 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide?
3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide has a molecular weight of 315.38 g/mol, XLogP of 0.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[methyl(pyrimidin-5-ylmethyl)amino]methyl]-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine-7-carboxamide is sourced from PubChem (CID 97467285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).