1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

C8H11N5O — CID 136803455

IUPAC1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2nnnn2[C@H]1C
InChIInChI=1S/C8H11N5O/c1-4-7(6(3)14)5(2)13-8(9-4)10-11-12-13/h5H,1-3H3,(H,9,10,12)/t5-/m0/s1
InChIKeyQVJRWPYRFBQJNQ-YFKPBYRVSA-N
MW193.21 g/mol
LogP0.52
Rot. Bonds1

About 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 136803455) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID136803455
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)C1=C(C)Nc2nnnn2[C@H]1C
InChIInChI=1S/C8H11N5O/c1-4-7(6(3)14)5(2)13-8(9-4)10-11-12-13/h5H,1-3H3,(H,9,10,12)/t5-/m0/s1
InChIKeyQVJRWPYRFBQJNQ-YFKPBYRVSA-N
XLogP0.52
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[7-(2-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2978103
1-[7-(4-bromophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 5017425
1-[7-(4-methoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 2976736
1-[7-(3,4-diethoxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 135826486
ethyl 7-[4-(6-ethoxycarbonyl-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-7-yl)phenyl]-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 154077446
methyl (7S)-5-methyl-7-(5-methylfuran-2-yl)-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135759567
(7S)-7-(4-hydroxyphenyl)-N,5-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 135968830
ethyl 5-methyl-7-phenyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 2914581
(7S)-7-(2,4-dichlorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxamide
CID 696413
methyl (7R)-7-(2-chloro-6-fluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135740607
methyl (7R)-7-(3,4-difluorophenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 136776742
propan-2-yl (7R)-7-(4-hydroxyphenyl)-5-methyl-4,7-dihydrotetrazolo[1,5-a]pyrimidine-6-carboxylate
CID 135930776

Frequently Asked Questions

What is the IUPAC name of 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 136803455) is 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)C1=C(C)Nc2nnnn2[C@H]1C.
What is the InChIKey of 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is QVJRWPYRFBQJNQ-YFKPBYRVSA-N. The full InChI is InChI=1S/C8H11N5O/c1-4-7(6(3)14)5(2)13-8(9-4)10-11-12-13/h5H,1-3H3,(H,9,10,12)/t5-/m0/s1.
What are the key properties of 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone?
1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 193.21 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7S)-5,7-dimethyl-4,7-dihydrotetrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 136803455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).