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

C21H19N5OS — CID 6539989

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C21H19N5OS/c1-12-3-7-15(8-4-12)25-21(27)26-16-9-5-14(6-10-16)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyGPKUCJXJHXAHGN-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.20
Rot. Bonds3

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

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea (PubChem CID 6539989) has the molecular formula C21H19N5OS and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea
PubChem CID6539989
Molecular FormulaC21H19N5OS
Molecular Weight389.48 g/mol
Exact Mass389.13
IUPAC Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1
InChIInChI=1S/C21H19N5OS/c1-12-3-7-15(8-4-12)25-21(27)26-16-9-5-14(6-10-16)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27)
InChIKeyGPKUCJXJHXAHGN-UHFFFAOYSA-N
XLogP5.20
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.20
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-(4-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea (CID 6539989) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2ccc(-c3c(C)sc4ncnc(N)c34)cc2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea?
The InChIKey is GPKUCJXJHXAHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-12-3-7-15(8-4-12)25-21(27)26-16-9-5-14(6-10-16)17-13(2)28-20-18(17)19(22)23-11-24-20/h3-11H,1-2H3,(H2,22,23,24)(H2,25,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(4-methylphenyl)urea has a molecular weight of 389.48 g/mol, XLogP of 5.20, 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-(4-methylphenyl)urea is sourced from PubChem (CID 6539989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).