2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile

C13H16N4OS — CID 51099956

IUPAC2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C13H16N4OS/c1-3-5-16(6-4-14)8-11-7-12(18)17-10(2)9-19-13(17)15-11/h7,9H,3,5-6,8H2,1-2H3
InChIKeyMERKEBPNEKSQQP-UHFFFAOYSA-N
MW276.37 g/mol
LogP1.80
Rot. Bonds5

About 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile

2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile (PubChem CID 51099956) has the molecular formula C13H16N4OS and a molecular weight of 276.37 g/mol. Its IUPAC name is 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile.

Molecular Properties

Compound Name2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile
PubChem CID51099956
Molecular FormulaC13H16N4OS
Molecular Weight276.37 g/mol
Exact Mass276.10
IUPAC Name2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile
SMILESCCCN(CC#N)Cc1cc(=O)n2c(C)csc2n1
InChIInChI=1S/C13H16N4OS/c1-3-5-16(6-4-14)8-11-7-12(18)17-10(2)9-19-13(17)15-11/h7,9H,3,5-6,8H2,1-2H3
InChIKeyMERKEBPNEKSQQP-UHFFFAOYSA-N
XLogP1.80
TPSA61.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.37
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[4-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]piperazin-1-yl]acetamide
CID 9465877
7-[(4-methylpiperazin-1-yl)methyl]-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 22197645
3,7-dimethyl-5H-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 15046473
6-Methyl-2-methylthio-3-cyanomethyl-4-pyrimidone
CID 7748123
7-[[4-(3-Fluoropropyl)piperazin-1-yl]methyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 126822473
3-Methyl-7-[[methyl-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl]amino]methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 9439910
2,7-Dimethyl-2,3-dihydro-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 12324930
7-(Ethylaminomethyl)-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carbonitrile
CID 144826116
3-(Azidomethyl)-7-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 179074161
7-[(4-Ethylpiperazino)methyl]-5H-[1,3]thiazolo[3,2-A]pyrimidin-5-one
CID 6469928
3-Methyl-7-[(2-methylpiperidin-1-yl)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16380554
7-(Azocan-1-ylmethyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 16386329

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile?
The IUPAC name of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile (CID 51099956) is 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile.
What is the SMILES notation for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile?
The canonical SMILES for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile is CCCN(CC#N)Cc1cc(=O)n2c(C)csc2n1.
What is the InChIKey of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile?
The InChIKey is MERKEBPNEKSQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS/c1-3-5-16(6-4-14)8-11-7-12(18)17-10(2)9-19-13(17)15-11/h7,9H,3,5-6,8H2,1-2H3.
What are the key properties of 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile?
2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile has a molecular weight of 276.37 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl-propylamino]acetonitrile is sourced from PubChem (CID 51099956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).