N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide

C15H21N7O2 — CID 97410134

IUPACN,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
SMILESCN(C)C(=O)COCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C15H21N7O2/c1-20(2)14(23)11-24-10-12-13-9-21(15-16-5-3-6-17-15)7-4-8-22(13)19-18-12/h3,5-6H,4,7-11H2,1-2H3
InChIKeyCNPRYEAHTGKOFN-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.08
Rot. Bonds5

About N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide

N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide (PubChem CID 97410134) has the molecular formula C15H21N7O2 and a molecular weight of 331.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
PubChem CID97410134
Molecular FormulaC15H21N7O2
Molecular Weight331.38 g/mol
Exact Mass331.18
IUPAC NameN,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
SMILESCN(C)C(=O)COCc1nnn2c1CN(c1ncccn1)CCC2
InChIInChI=1S/C15H21N7O2/c1-20(2)14(23)11-24-10-12-13-9-21(15-16-5-3-6-17-15)7-4-8-22(13)19-18-12/h3,5-6H,4,7-11H2,1-2H3
InChIKeyCNPRYEAHTGKOFN-UHFFFAOYSA-N
XLogP0.08
TPSA89.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol
CID 97517026
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519075
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylacetamide
CID 97520039
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118742607
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 118742626
2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methoxy]ethanol
CID 97405879
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
2-Ethoxy-1-[3-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 97405526
5-Pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413552
2-[(5-Pyrazin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97413559
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]acetamide
CID 97517016
N-[(3-methyl-4,6,7,8-tetrahydrotriazolo[5,1-c][1,4]oxazepin-7-yl)methyl]pyrimidin-2-amine
CID 134073798

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide?
The IUPAC name of 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) is N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide?
The canonical SMILES for N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide is CN(C)C(=O)COCc1nnn2c1CN(c1ncccn1)CCC2.
What is the InChIKey of N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide?
The InChIKey is CNPRYEAHTGKOFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N7O2/c1-20(2)14(23)11-24-10-12-13-9-21(15-16-5-3-6-17-15)7-4-8-22(13)19-18-12/h3,5-6H,4,7-11H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide?
N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide has a molecular weight of 331.38 g/mol, XLogP of 0.08, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide is sourced from PubChem (CID 97410134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).