1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide

C13H17N7O — CID 97405487

IUPAC1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
SMILESNC(=O)N1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C13H17N7O/c14-12(21)19-5-2-6-20-9-18-10(11(20)8-19)7-17-13-15-3-1-4-16-13/h1,3-4,9H,2,5-8H2,(H2,14,21)(H,15,16,17)
InChIKeyFGBUWHZZLWFMOW-UHFFFAOYSA-N
MW287.33 g/mol
LogP0.57
Rot. Bonds3

About 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide

1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide (PubChem CID 97405487) has the molecular formula C13H17N7O and a molecular weight of 287.33 g/mol. Its IUPAC name is 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide.

Molecular Properties

Compound Name1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
PubChem CID97405487
Molecular FormulaC13H17N7O
Molecular Weight287.33 g/mol
Exact Mass287.15
IUPAC Name1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide
SMILESNC(=O)N1CCCn2cnc(CNc3ncccn3)c2C1
InChIInChI=1S/C13H17N7O/c14-12(21)19-5-2-6-20-9-18-10(11(20)8-19)7-17-13-15-3-1-4-16-13/h1,3-4,9H,2,5-8H2,(H2,14,21)(H,15,16,17)
InChIKeyFGBUWHZZLWFMOW-UHFFFAOYSA-N
XLogP0.57
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The IUPAC name of 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide (CID 97405487) is 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide.
What is the SMILES notation for 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The canonical SMILES for 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide is NC(=O)N1CCCn2cnc(CNc3ncccn3)c2C1.
What is the InChIKey of 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
The InChIKey is FGBUWHZZLWFMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N7O/c14-12(21)19-5-2-6-20-9-18-10(11(20)8-19)7-17-13-15-3-1-4-16-13/h1,3-4,9H,2,5-8H2,(H2,14,21)(H,15,16,17).
What are the key properties of 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide?
1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide has a molecular weight of 287.33 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine-8-carboxamide is sourced from PubChem (CID 97405487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).