1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

C21H18N8O2S — CID 46879816

IUPAC1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)on1
InChIInChI=1S/C21H18N8O2S/c1-11-6-16(31-28-11)27-21(30)26-13-5-3-4-12(7-13)17-18(29(2)10-25-17)15-8-14-19(22)23-9-24-20(14)32-15/h3-10H,1-2H3,(H2,22,23,24)(H2,26,27,30)
InChIKeyCTPYFTNPLZWCEW-UHFFFAOYSA-N
MW446.50 g/mol
LogP4.28
Rot. Bonds4

About 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea

1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (PubChem CID 46879816) has the molecular formula C21H18N8O2S and a molecular weight of 446.50 g/mol. Its IUPAC name is 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.

Molecular Properties

Compound Name1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
PubChem CID46879816
Molecular FormulaC21H18N8O2S
Molecular Weight446.50 g/mol
Exact Mass446.13
IUPAC Name1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea
SMILESCc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)on1
InChIInChI=1S/C21H18N8O2S/c1-11-6-16(31-28-11)27-21(30)26-13-5-3-4-12(7-13)17-18(29(2)10-25-17)15-8-14-19(22)23-9-24-20(14)32-15/h3-10H,1-2H3,(H2,22,23,24)(H2,26,27,30)
InChIKeyCTPYFTNPLZWCEW-UHFFFAOYSA-N
XLogP4.28
TPSA136.78 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The IUPAC name of 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea (CID 46879816) is 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea.
What is the SMILES notation for 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The canonical SMILES for 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea is Cc1cc(NC(=O)Nc2cccc(-c3ncn(C)c3-c3cc4c(N)ncnc4s3)c2)on1.
What is the InChIKey of 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
The InChIKey is CTPYFTNPLZWCEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N8O2S/c1-11-6-16(31-28-11)27-21(30)26-13-5-3-4-12(7-13)17-18(29(2)10-25-17)15-8-14-19(22)23-9-24-20(14)32-15/h3-10H,1-2H3,(H2,22,23,24)(H2,26,27,30).
What are the key properties of 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea?
1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea has a molecular weight of 446.50 g/mol, XLogP of 4.28, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(4-aminothieno[2,3-d]pyrimidin-6-yl)-1-methylimidazol-4-yl]phenyl]-3-(3-methyl-1,2-oxazol-5-yl)urea is sourced from PubChem (CID 46879816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).