8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

C18H28N4O3S — CID 90572698

IUPAC8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(CCO)CC1)C2
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)14-10-15(24)22-11-13(12-26-17(22)19-14)16(25)21-6-4-20(5-7-21)8-9-23/h10,13,23H,4-9,11-12H2,1-3H3
InChIKeyWIFHDGIXWRNEPD-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.40
Rot. Bonds3

About 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one

8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (PubChem CID 90572698) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.

Molecular Properties

Compound Name8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
PubChem CID90572698
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC Name8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
SMILESCC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(CCO)CC1)C2
InChIInChI=1S/C18H28N4O3S/c1-18(2,3)14-10-15(24)22-11-13(12-26-17(22)19-14)16(25)21-6-4-20(5-7-21)8-9-23/h10,13,23H,4-9,11-12H2,1-3H3
InChIKeyWIFHDGIXWRNEPD-UHFFFAOYSA-N
XLogP0.40
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The IUPAC name of 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one (CID 90572698) is 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one.
What is the SMILES notation for 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The canonical SMILES for 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is CC(C)(C)c1cc(=O)n2c(n1)SCC(C(=O)N1CCN(CCO)CC1)C2.
What is the InChIKey of 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
The InChIKey is WIFHDGIXWRNEPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-18(2,3)14-10-15(24)22-11-13(12-26-17(22)19-14)16(25)21-6-4-20(5-7-21)8-9-23/h10,13,23H,4-9,11-12H2,1-3H3.
What are the key properties of 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one?
8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one has a molecular weight of 380.51 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-3-[4-(2-hydroxyethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one is sourced from PubChem (CID 90572698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).