2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one

C22H20ClN3O2S — CID 74220578

IUPAC2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C2=C(O)CCC2=O)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-3-15-12(2)24-22(18-10-11-19(23)29-18)26-21(15)25-14-6-4-13(5-7-14)20-16(27)8-9-17(20)28/h4-7,10-11,27H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyQOLBLRKUFCOIHZ-UHFFFAOYSA-N
MW425.94 g/mol
LogP6.10
Rot. Bonds5

About 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one

2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one (PubChem CID 74220578) has the molecular formula C22H20ClN3O2S and a molecular weight of 425.94 g/mol. Its IUPAC name is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one
PubChem CID74220578
Molecular FormulaC22H20ClN3O2S
Molecular Weight425.94 g/mol
Exact Mass425.10
IUPAC Name2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one
SMILESCCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C2=C(O)CCC2=O)cc1
InChIInChI=1S/C22H20ClN3O2S/c1-3-15-12(2)24-22(18-10-11-19(23)29-18)26-21(15)25-14-6-4-13(5-7-14)20-16(27)8-9-17(20)28/h4-7,10-11,27H,3,8-9H2,1-2H3,(H,24,25,26)
InChIKeyQOLBLRKUFCOIHZ-UHFFFAOYSA-N
XLogP6.10
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.94
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one?
The IUPAC name of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one (CID 74220578) is 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one is CCc1c(C)nc(-c2ccc(Cl)s2)nc1Nc1ccc(C2=C(O)CCC2=O)cc1.
What is the InChIKey of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one?
The InChIKey is QOLBLRKUFCOIHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2S/c1-3-15-12(2)24-22(18-10-11-19(23)29-18)26-21(15)25-14-6-4-13(5-7-14)20-16(27)8-9-17(20)28/h4-7,10-11,27H,3,8-9H2,1-2H3,(H,24,25,26).
What are the key properties of 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one?
2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one has a molecular weight of 425.94 g/mol, XLogP of 6.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(5-chlorothiophen-2-yl)-5-ethyl-6-methylpyrimidin-4-yl]amino]phenyl]-3-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 74220578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).