5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

C17H25N7O — CID 97413552

IUPAC5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cnc(N2CCCn3nnc(COCCN4CCCC4)c3C2)nc1
InChIInChI=1S/C17H25N7O/c1-2-8-22(7-1)11-12-25-14-15-16-13-23(17-18-5-3-6-19-17)9-4-10-24(16)21-20-15/h3,5-6H,1-2,4,7-14H2
InChIKeyNZEIHKKMHLPENU-UHFFFAOYSA-N
MW343.44 g/mol
LogP1.09
Rot. Bonds6

About 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine

5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (PubChem CID 97413552) has the molecular formula C17H25N7O and a molecular weight of 343.44 g/mol. Its IUPAC name is 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
PubChem CID97413552
Molecular FormulaC17H25N7O
Molecular Weight343.44 g/mol
Exact Mass343.21
IUPAC Name5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
SMILESc1cnc(N2CCCn3nnc(COCCN4CCCC4)c3C2)nc1
InChIInChI=1S/C17H25N7O/c1-2-8-22(7-1)11-12-25-14-15-16-13-23(17-18-5-3-6-19-17)9-4-10-24(16)21-20-15/h3,5-6H,1-2,4,7-14H2
InChIKeyNZEIHKKMHLPENU-UHFFFAOYSA-N
XLogP1.09
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.44
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(Cyclopropylmethoxymethyl)-8-[(1-methylpyrazol-4-yl)methyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381670
8-[(1-Methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381698
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-dimethylethanamine
CID 97520030
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
1-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97405884
8-[(1-Methylpyrazol-4-yl)methyl]-1-(prop-2-enoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97381648
2-[(8-Pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl)methoxy]ethanol
CID 97405879
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
N,N-dimethyl-2-[[5-[(1-methylimidazol-2-yl)methyl]-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methoxy]ethanamine
CID 97405178

Frequently Asked Questions

What is the IUPAC name of 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The IUPAC name of 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine (CID 97413552) is 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is c1cnc(N2CCCn3nnc(COCCN4CCCC4)c3C2)nc1.
What is the InChIKey of 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
The InChIKey is NZEIHKKMHLPENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N7O/c1-2-8-22(7-1)11-12-25-14-15-16-13-23(17-18-5-3-6-19-17)9-4-10-24(16)21-20-15/h3,5-6H,1-2,4,7-14H2.
What are the key properties of 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine?
5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine has a molecular weight of 343.44 g/mol, XLogP of 1.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 97413552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).