N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene

C21H27FN4O2S — CID 143378086

IUPACN-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene
SMILESCC(=O)N(C)CC1C(=O)N(C)C(N)=NC1(C)c1cccs1.Cc1cccc(F)c1
InChIInChI=1S/C14H20N4O2S.C7H7F/c1-9(19)17(3)8-10-12(20)18(4)13(15)16-14(10,2)11-6-5-7-21-11;1-6-3-2-4-7(8)5-6/h5-7,10H,8H2,1-4H3,(H2,15,16);2-5H,1H3
InChIKeyYMBQDQQJOCAGJS-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.98
Rot. Bonds3

About N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene

N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene (PubChem CID 143378086) has the molecular formula C21H27FN4O2S and a molecular weight of 418.54 g/mol. Its IUPAC name is N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene.

Molecular Properties

Compound NameN-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene
PubChem CID143378086
Molecular FormulaC21H27FN4O2S
Molecular Weight418.54 g/mol
Exact Mass418.18
IUPAC NameN-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene
SMILESCC(=O)N(C)CC1C(=O)N(C)C(N)=NC1(C)c1cccs1.Cc1cccc(F)c1
InChIInChI=1S/C14H20N4O2S.C7H7F/c1-9(19)17(3)8-10-12(20)18(4)13(15)16-14(10,2)11-6-5-7-21-11;1-6-3-2-4-7(8)5-6/h5-7,10H,8H2,1-4H3,(H2,15,16);2-5H,1H3
InChIKeyYMBQDQQJOCAGJS-UHFFFAOYSA-N
XLogP2.98
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene?
The IUPAC name of N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene (CID 143378086) is N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene.
What is the SMILES notation for N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene?
The canonical SMILES for N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene is CC(=O)N(C)CC1C(=O)N(C)C(N)=NC1(C)c1cccs1.Cc1cccc(F)c1.
What is the InChIKey of N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene?
The InChIKey is YMBQDQQJOCAGJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2S.C7H7F/c1-9(19)17(3)8-10-12(20)18(4)13(15)16-14(10,2)11-6-5-7-21-11;1-6-3-2-4-7(8)5-6/h5-7,10H,8H2,1-4H3,(H2,15,16);2-5H,1H3.
What are the key properties of N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene?
N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene has a molecular weight of 418.54 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-amino-1,4-dimethyl-6-oxo-4-thiophen-2-yl-5H-pyrimidin-5-yl)methyl]-N-methylacetamide;1-fluoro-3-methylbenzene is sourced from PubChem (CID 143378086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).