2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C14H22N4O2S — CID 62015995

IUPAC2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCCO)C(C)C)nc2s1
InChIInChI=1S/C14H22N4O2S/c1-4-12-16-18-13(20)8-11(15-14(18)21-12)9-17(10(2)3)6-5-7-19/h8,10,19H,4-7,9H2,1-3H3
InChIKeyHKXBLWJUQXRPET-UHFFFAOYSA-N
MW310.42 g/mol
LogP1.31
Rot. Bonds7

About 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 62015995) has the molecular formula C14H22N4O2S and a molecular weight of 310.42 g/mol. Its IUPAC name is 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID62015995
Molecular FormulaC14H22N4O2S
Molecular Weight310.42 g/mol
Exact Mass310.15
IUPAC Name2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1nn2c(=O)cc(CN(CCCO)C(C)C)nc2s1
InChIInChI=1S/C14H22N4O2S/c1-4-12-16-18-13(20)8-11(15-14(18)21-12)9-17(10(2)3)6-5-7-19/h8,10,19H,4-7,9H2,1-3H3
InChIKeyHKXBLWJUQXRPET-UHFFFAOYSA-N
XLogP1.31
TPSA70.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 62015995) is 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1nn2c(=O)cc(CN(CCCO)C(C)C)nc2s1.
What is the InChIKey of 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is HKXBLWJUQXRPET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O2S/c1-4-12-16-18-13(20)8-11(15-14(18)21-12)9-17(10(2)3)6-5-7-19/h8,10,19H,4-7,9H2,1-3H3.
What are the key properties of 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 310.42 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-7-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 62015995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).