5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione

C21H26N6O3 — CID 129264876

IUPAC5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C21H26N6O3/c1-5-6-16(13(2)28)17(19-22-24-25-23-19)11-14-7-9-15(10-8-14)18-12-26(3)21(30)27(4)20(18)29/h7-10,12,16-17H,5-6,11H2,1-4H3,(H,22,23,24,25)/t16-,17+/m1/s1
InChIKeyVKIHUAWOYGOWQO-SJORKVTESA-N
MW410.48 g/mol
LogP1.60
Rot. Bonds8

About 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione

5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 129264876) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione
PubChem CID129264876
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione
SMILESCCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)cc1)c1nn[nH]n1
InChIInChI=1S/C21H26N6O3/c1-5-6-16(13(2)28)17(19-22-24-25-23-19)11-14-7-9-15(10-8-14)18-12-26(3)21(30)27(4)20(18)29/h7-10,12,16-17H,5-6,11H2,1-4H3,(H,22,23,24,25)/t16-,17+/m1/s1
InChIKeyVKIHUAWOYGOWQO-SJORKVTESA-N
XLogP1.60
TPSA115.53 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione with MolForge

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Related Compounds

(3S)-3-[(1S)-1-(2H-tetrazol-5-yl)-2-[4-([1,2,4]triazolo[4,3-a]pyridin-6-yl)phenyl]ethyl]hexan-2-one
CID 129264820
(3R)-3-[(1S)-2-[4-(3-methylbenzotriazol-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264850
(3R)-3-[(1S)-2-[4-(6-piperazin-1-yl-3-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264682
4-[3-carboxy-2-(2H-tetrazol-5-yl)hexyl]benzoic acid
CID 123953729
(2R)-2-[(1S)-2-phenyl-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499935
2-[2-[4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 123282195
2-[(1S)-2-(4-carbamoylphenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 129240231
(3S)-3-[(1S)-2-[4-(6-piperidin-4-yloxy-2-pyridinyl)phenyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264780
2-[(1S)-2-(6-oxo-1H-pyridin-3-yl)-1-(2H-tetrazol-5-yl)ethyl]pentanoic acid
CID 118499847
2-[1-(2H-tetrazol-5-yl)-2-[4-(1,3,5-trimethylpyrazol-4-yl)phenyl]ethyl]hexanoic acid
CID 123978381
(3S)-3-[(1S)-2-[6-[(3,5-dimethoxyphenyl)methylamino]-3-pyridinyl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
CID 129264761
tert-butyl 2-[(1R)-2-(4-bromophenyl)-1-(2H-tetrazol-5-yl)ethyl]pentanoate
CID 129240244

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione (CID 129264876) is 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione is CCC[C@H](C(C)=O)[C@H](Cc1ccc(-c2cn(C)c(=O)n(C)c2=O)cc1)c1nn[nH]n1.
What is the InChIKey of 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is VKIHUAWOYGOWQO-SJORKVTESA-N. The full InChI is InChI=1S/C21H26N6O3/c1-5-6-16(13(2)28)17(19-22-24-25-23-19)11-14-7-9-15(10-8-14)18-12-26(3)21(30)27(4)20(18)29/h7-10,12,16-17H,5-6,11H2,1-4H3,(H,22,23,24,25)/t16-,17+/m1/s1.
What are the key properties of 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione?
5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 410.48 g/mol, XLogP of 1.60, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2S,3S)-3-acetyl-2-(2H-tetrazol-5-yl)hexyl]phenyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 129264876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).