1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea

C22H21N5OS — CID 6540003

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5OS/c1-12-8-13(2)10-17(9-12)27-22(28)26-16-6-4-15(5-7-16)18-14(3)29-21-19(18)20(23)24-11-25-21/h4-11H,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyNWAUBAGBGOPJLF-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.51
Rot. Bonds3

About 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 6540003) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea
PubChem CID6540003
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1
InChIInChI=1S/C22H21N5OS/c1-12-8-13(2)10-17(9-12)27-22(28)26-16-6-4-15(5-7-16)18-14(3)29-21-19(18)20(23)24-11-25-21/h4-11H,1-3H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyNWAUBAGBGOPJLF-UHFFFAOYSA-N
XLogP5.51
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea (CID 6540003) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)c1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is NWAUBAGBGOPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-12-8-13(2)10-17(9-12)27-22(28)26-16-6-4-15(5-7-16)18-14(3)29-21-19(18)20(23)24-11-25-21/h4-11H,1-3H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 403.51 g/mol, XLogP of 5.51, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 6540003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).