2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one

C19H21N3O2S — CID 58448766

IUPAC2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
SMILESCc1ccc(C(=O)Cc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)s1
InChIInChI=1S/C19H21N3O2S/c1-12-7-8-16(25-12)15(23)10-13-5-4-6-14(9-13)19(2)11-17(24)22(3)18(20)21-19/h4-9H,10-11H2,1-3H3,(H2,20,21)
InChIKeyMMMNOOPGQHIAIL-UHFFFAOYSA-N
MW355.46 g/mol
LogP2.87
Rot. Bonds4

About 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one

2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one (PubChem CID 58448766) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
PubChem CID58448766
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
SMILESCc1ccc(C(=O)Cc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)s1
InChIInChI=1S/C19H21N3O2S/c1-12-7-8-16(25-12)15(23)10-13-5-4-6-14(9-13)19(2)11-17(24)22(3)18(20)21-19/h4-9H,10-11H2,1-3H3,(H2,20,21)
InChIKeyMMMNOOPGQHIAIL-UHFFFAOYSA-N
XLogP2.87
TPSA75.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-3,6-dimethyl-6-[3-(2-oxo-2-thieno[3,2-b]thiophen-5-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58449125
2-amino-6-[3-[2-(3,5-dimethyl-2-pyridinyl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58449206
2-amino-6-[3-[2-(2,5-dimethylfuran-3-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448894
2-amino-3,6-dimethyl-6-[3-[2-(3-methylfuran-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one
CID 58449047
2-amino-6-[3-[2-(3-chloro-1-methylpyrazol-5-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448635
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-quinolin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58448779
2-amino-3,6-dimethyl-6-[3-(2-oxo-2-pyrazolo[1,5-a]pyridin-2-ylethyl)phenyl]-5H-pyrimidin-4-one
CID 58449146
2-amino-6-[4-[2-(5-bromothiophen-2-yl)-2-oxoethyl]-2-pyridinyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448991
2-amino-6-(3-bromophenyl)-3,6-dimethyl-5H-pyrimidin-4-one
CID 23731035
2-amino-6-[3-[2-(2-isocyanoimidazo[1,2-a]pyrazin-6-yl)-2-oxoethyl]phenyl]-3,6-dimethyl-5H-pyrimidin-4-one
CID 58448560
N-[3-[3-[(4S)-2-amino-1,4-dimethyl-6-oxo-5H-pyrimidin-4-yl]phenyl]phenyl]acetamide
CID 143213303
(6S)-2-amino-3,6-dimethyl-6-[3-(5-methylthiophen-2-yl)-1-benzothiophen-5-yl]-5H-pyrimidin-4-one
CID 70134091

Frequently Asked Questions

What is the IUPAC name of 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one?
The IUPAC name of 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one (CID 58448766) is 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one.
What is the SMILES notation for 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one?
The canonical SMILES for 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one is Cc1ccc(C(=O)Cc2cccc(C3(C)CC(=O)N(C)C(N)=N3)c2)s1.
What is the InChIKey of 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one?
The InChIKey is MMMNOOPGQHIAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-12-7-8-16(25-12)15(23)10-13-5-4-6-14(9-13)19(2)11-17(24)22(3)18(20)21-19/h4-9H,10-11H2,1-3H3,(H2,20,21).
What are the key properties of 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one?
2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one has a molecular weight of 355.46 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3,6-dimethyl-6-[3-[2-(5-methylthiophen-2-yl)-2-oxoethyl]phenyl]-5H-pyrimidin-4-one is sourced from PubChem (CID 58448766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).