2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone

C15H21N7O2 — CID 97405526

IUPAC2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCOCC(=O)N1CCCn2nnc(CNc3ncccn3)c2C1
InChIInChI=1S/C15H21N7O2/c1-2-24-11-14(23)21-7-4-8-22-13(10-21)12(19-20-22)9-18-15-16-5-3-6-17-15/h3,5-6H,2,4,7-11H2,1H3,(H,16,17,18)
InChIKeyMQULNHSVJKWBIJ-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.45
Rot. Bonds6

About 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone

2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (PubChem CID 97405526) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone.

Molecular Properties

Compound Name2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
PubChem CID97405526
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC Name2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
SMILESCCOCC(=O)N1CCCn2nnc(CNc3ncccn3)c2C1
InChIInChI=1S/C15H21N7O2/c1-2-24-11-14(23)21-7-4-8-22-13(10-21)12(19-20-22)9-18-15-16-5-3-6-17-15/h3,5-6H,2,4,7-11H2,1H3,(H,16,17,18)
InChIKeyMQULNHSVJKWBIJ-UHFFFAOYSA-N
XLogP0.45
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]acetamide
CID 97405531
1-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methyl]pyrrolidin-2-one
CID 97405517
N-[[5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]acetamide
CID 97519591
2-[[5-(5-fluoropyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]oxy]-N,N-dimethylacetamide
CID 133141723
N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
CID 97410134
1-[1-[(Pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519509
2-(Dimethylamino)-1-[1-[(pyrimidin-2-ylamino)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]ethanone
CID 97519510
N-(2-methoxyethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-7-carboxamide
CID 131642866
N,N-dimethyl-2-[[5-(5-methylpyrimidin-2-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methoxy]acetamide
CID 134073699
N-[3-(1H-imidazol-1-yl)propyl]-2-[(4-methylpyrimidin-2-yl)oxy]acetamide
CID 52992822
2-[4-[(2-methoxyethylamino)methyl]triazol-1-yl]-N-pyrimidin-2-ylacetamide
CID 66206041
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97405231

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The IUPAC name of 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone (CID 97405526) is 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone.
What is the SMILES notation for 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The canonical SMILES for 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is CCOCC(=O)N1CCCn2nnc(CNc3ncccn3)c2C1.
What is the InChIKey of 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
The InChIKey is MQULNHSVJKWBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-2-24-11-14(23)21-7-4-8-22-13(10-21)12(19-20-22)9-18-15-16-5-3-6-17-15/h3,5-6H,2,4,7-11H2,1H3,(H,16,17,18).
What are the key properties of 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone?
2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone has a molecular weight of 331.38 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone is sourced from PubChem (CID 97405526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).