3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

C16H23N5O3 — CID 70758000

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC(CO)C1
InChIInChI=1S/C16H23N5O3/c1-11-14(12(2)21-16(19-11)17-10-18-21)3-4-15(23)20-5-6-24-9-13(7-20)8-22/h10,13,22H,3-9H2,1-2H3
InChIKeyGCYNSZQRWSJHSS-UHFFFAOYSA-N
MW333.39 g/mol
LogP0.14
Rot. Bonds4

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one (PubChem CID 70758000) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
PubChem CID70758000
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC(CO)C1
InChIInChI=1S/C16H23N5O3/c1-11-14(12(2)21-16(19-11)17-10-18-21)3-4-15(23)20-5-6-24-9-13(7-20)8-22/h10,13,22H,3-9H2,1-2H3
InChIKeyGCYNSZQRWSJHSS-UHFFFAOYSA-N
XLogP0.14
TPSA92.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one with MolForge

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Related Compounds

(3R)-4-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]morpholine-3-carboxylic acid
CID 125119453
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CID 46654351
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(piperidine-1-carbonyl)piperazin-1-yl]propan-1-one
CID 18153001
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[4-(1,2,4-oxadiazol-3-yl)piperidin-1-yl]propan-1-one
CID 91830846
1-[(3S,4S)-3,4-dihydroxy-4-methyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 163306567
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]propan-1-one
CID 70740634
1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-N-ethylpyrrolidine-3-sulfonamide
CID 162521821
4-[(3R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136816938
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-(4-propyl-1,4-diazepan-1-yl)propan-1-one
CID 56800806
1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155494122
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(6R)-6-(pyrimidin-4-ylmethyl)-1,4-oxazepan-4-yl]propan-1-one
CID 124971419
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one (CID 70758000) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one is Cc1nc2ncnn2c(C)c1CCC(=O)N1CCOCC(CO)C1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one?
The InChIKey is GCYNSZQRWSJHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-11-14(12(2)21-16(19-11)17-10-18-21)3-4-15(23)20-5-6-24-9-13(7-20)8-22/h10,13,22H,3-9H2,1-2H3.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one has a molecular weight of 333.39 g/mol, XLogP of 0.14, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]propan-1-one is sourced from PubChem (CID 70758000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).