(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

C15H23N7O — CID 129264842

IUPAC(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C15H23N7O/c1-5-6-12(10(2)23)13(14-18-20-21-19-14)7-11-8-16-15(17-9-11)22(3)4/h8-9,12-13H,5-7H2,1-4H3,(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyNAQLJENEXOYKOV-OLZOCXBDSA-N
MW317.40 g/mol
LogP1.39
Rot. Bonds8

About (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one

(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (PubChem CID 129264842) has the molecular formula C15H23N7O and a molecular weight of 317.40 g/mol. Its IUPAC name is (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
PubChem CID129264842
Molecular FormulaC15H23N7O
Molecular Weight317.40 g/mol
Exact Mass317.20
IUPAC Name(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one
SMILESCCC[C@H](C(C)=O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1
InChIInChI=1S/C15H23N7O/c1-5-6-12(10(2)23)13(14-18-20-21-19-14)7-11-8-16-15(17-9-11)22(3)4/h8-9,12-13H,5-7H2,1-4H3,(H,18,19,20,21)/t12-,13+/m1/s1
InChIKeyNAQLJENEXOYKOV-OLZOCXBDSA-N
XLogP1.39
TPSA100.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.40
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The IUPAC name of (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one (CID 129264842) is (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is CCC[C@H](C(C)=O)[C@H](Cc1cnc(N(C)C)nc1)c1nn[nH]n1.
What is the InChIKey of (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
The InChIKey is NAQLJENEXOYKOV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H23N7O/c1-5-6-12(10(2)23)13(14-18-20-21-19-14)7-11-8-16-15(17-9-11)22(3)4/h8-9,12-13H,5-7H2,1-4H3,(H,18,19,20,21)/t12-,13+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one?
(3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one has a molecular weight of 317.40 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2-[2-(dimethylamino)pyrimidin-5-yl]-1-(2H-tetrazol-5-yl)ethyl]hexan-2-one is sourced from PubChem (CID 129264842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).