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

C21H19N5OS — CID 6539981

IUPAC1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H19N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,24,25)(H2,23,26,27)
InChIKeyYKZHLZRHRDJWAE-UHFFFAOYSA-N
MW389.48 g/mol
LogP4.57
Rot. Bonds4

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

1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea (PubChem CID 6539981) 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-benzylurea.

Molecular Properties

Compound Name1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea
PubChem CID6539981
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-benzylurea
SMILESCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCc2ccccc2)cc1
InChIInChI=1S/C21H19N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,24,25)(H2,23,26,27)
InChIKeyYKZHLZRHRDJWAE-UHFFFAOYSA-N
XLogP4.57
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.48
LogP ≤ 54.57
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-benzylurea?
The IUPAC name of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea (CID 6539981) is 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea.
What is the SMILES notation for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea?
The canonical SMILES for 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea is Cc1sc2ncnc(N)c2c1-c1ccc(NC(=O)NCc2ccccc2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea?
The InChIKey is YKZHLZRHRDJWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS/c1-13-17(18-19(22)24-12-25-20(18)28-13)15-7-9-16(10-8-15)26-21(27)23-11-14-5-3-2-4-6-14/h2-10,12H,11H2,1H3,(H2,22,24,25)(H2,23,26,27).
What are the key properties of 1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea?
1-[4-(4-amino-6-methylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-benzylurea has a molecular weight of 389.48 g/mol, XLogP of 4.57, 4 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-benzylurea is sourced from PubChem (CID 6539981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).