5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride

C13H20ClN5O3S — CID 52994458

IUPAC5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](N)CC(C)C)o1.Cl
InChIInChI=1S/C13H19N5O3S.ClH/c1-6(2)4-9(14)11-17-18-13(21-11)22-5-8-7(3)15-12(20)16-10(8)19;/h6,9H,4-5,14H2,1-3H3,(H2,15,16,19,20);1H/t9-;/m0./s1
InChIKeyBVAAHENWDBCXME-FVGYRXGTSA-N
MW361.86 g/mol
LogP1.51
Rot. Bonds6

About 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride

5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride (PubChem CID 52994458) has the molecular formula C13H20ClN5O3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
PubChem CID52994458
Molecular FormulaC13H20ClN5O3S
Molecular Weight361.86 g/mol
Exact Mass361.10
IUPAC Name5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride
SMILESCc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](N)CC(C)C)o1.Cl
InChIInChI=1S/C13H19N5O3S.ClH/c1-6(2)4-9(14)11-17-18-13(21-11)22-5-8-7(3)15-12(20)16-10(8)19;/h6,9H,4-5,14H2,1-3H3,(H2,15,16,19,20);1H/t9-;/m0./s1
InChIKeyBVAAHENWDBCXME-FVGYRXGTSA-N
XLogP1.51
TPSA130.66 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.86
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The IUPAC name of 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride (CID 52994458) is 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride.
What is the SMILES notation for 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The canonical SMILES for 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride is Cc1[nH]c(=O)[nH]c(=O)c1CSc1nnc([C@@H](N)CC(C)C)o1.Cl.
What is the InChIKey of 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
The InChIKey is BVAAHENWDBCXME-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H19N5O3S.ClH/c1-6(2)4-9(14)11-17-18-13(21-11)22-5-8-7(3)15-12(20)16-10(8)19;/h6,9H,4-5,14H2,1-3H3,(H2,15,16,19,20);1H/t9-;/m0./s1.
What are the key properties of 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride?
5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride has a molecular weight of 361.86 g/mol, XLogP of 1.51, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-[(1S)-1-amino-3-methylbutyl]-1,3,4-oxadiazol-2-yl]sulfanylmethyl]-6-methyl-1H-pyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 52994458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).