1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

C18H21N5O4S — CID 147019102

IUPAC1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3occc3c2)n1
InChIInChI=1S/C18H21N5O4S/c1-12-10-16(19-7-3-9-28(2,25)26)22-17(20-12)23-18(24)21-14-4-5-15-13(11-14)6-8-27-15/h4-6,8,10-11H,3,7,9H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyAVIUQUKFUWDZEK-UHFFFAOYSA-N
MW403.46 g/mol
LogP3.02
Rot. Bonds7

About 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea

1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (PubChem CID 147019102) has the molecular formula C18H21N5O4S and a molecular weight of 403.46 g/mol. Its IUPAC name is 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
PubChem CID147019102
Molecular FormulaC18H21N5O4S
Molecular Weight403.46 g/mol
Exact Mass403.13
IUPAC Name1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
SMILESCc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3occc3c2)n1
InChIInChI=1S/C18H21N5O4S/c1-12-10-16(19-7-3-9-28(2,25)26)22-17(20-12)23-18(24)21-14-4-5-15-13(11-14)6-8-27-15/h4-6,8,10-11H,3,7,9H2,1-2H3,(H3,19,20,21,22,23,24)
InChIKeyAVIUQUKFUWDZEK-UHFFFAOYSA-N
XLogP3.02
TPSA126.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-isoquinolin-6-yl-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea
CID 157343198
1-[4-(4-aminobutylamino)-6-methylpyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 157424648
1-[4-methyl-6-[3-(methylamino)propylamino]pyrimidin-2-yl]-3-naphthalen-2-ylurea
CID 134284700
1-[4-methyl-6-(4-oxopentylamino)pyrimidin-2-yl]-3-quinolin-6-ylurea
CID 158702562
methyl N-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamate
CID 166708829
N-[3-[[6-methyl-2-(quinolin-6-ylcarbamoylamino)pyrimidin-4-yl]amino]propyl]acetamide
CID 134284813
methyl-[2-[[6-methyl-2-(naphthalen-2-ylcarbamoylamino)pyrimidin-4-yl]amino]ethyl]carbamic acid
CID 166708828
1-isoquinolin-6-yl-3-[4-methyl-6-(2-oxobutylamino)pyrimidin-2-yl]urea
CID 161257591
1-[4-[3-(dimethylamino)propylamino]-6-methylpyrimidin-2-yl]-3-(3-methoxyphenyl)urea
CID 122507226
2-[[2-(1,3-benzodioxol-5-ylcarbamoylamino)-6-methylpyrimidin-4-yl]amino]ethyl-methylcarbamic acid
CID 122507251
methyl N-[2-[[6-methyl-2-[(3-methylphenyl)carbamoylamino]pyrimidin-4-yl]amino]ethyl]carbamate
CID 135312676
2-hydrazinyl-6-methyl-N-(2-methylsulfonylethyl)pyrimidin-4-amine
CID 80898571

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The IUPAC name of 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea (CID 147019102) is 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is Cc1cc(NCCCS(C)(=O)=O)nc(NC(=O)Nc2ccc3occc3c2)n1.
What is the InChIKey of 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
The InChIKey is AVIUQUKFUWDZEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O4S/c1-12-10-16(19-7-3-9-28(2,25)26)22-17(20-12)23-18(24)21-14-4-5-15-13(11-14)6-8-27-15/h4-6,8,10-11H,3,7,9H2,1-2H3,(H3,19,20,21,22,23,24).
What are the key properties of 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea?
1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea has a molecular weight of 403.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-5-yl)-3-[4-methyl-6-(3-methylsulfonylpropylamino)pyrimidin-2-yl]urea is sourced from PubChem (CID 147019102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).