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

C22H21N5OS — CID 6539983

IUPAC1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C22H21N5OS/c1-3-17-18(19-20(23)24-12-25-21(19)29-17)14-7-9-15(10-8-14)26-22(28)27-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyNJPIJBWGCOBYBH-UHFFFAOYSA-N
MW403.51 g/mol
LogP5.46
Rot. Bonds4

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

1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (PubChem CID 6539983) has the molecular formula C22H21N5OS and a molecular weight of 403.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
PubChem CID6539983
Molecular FormulaC22H21N5OS
Molecular Weight403.51 g/mol
Exact Mass403.15
IUPAC Name1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea
SMILESCCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1
InChIInChI=1S/C22H21N5OS/c1-3-17-18(19-20(23)24-12-25-21(19)29-17)14-7-9-15(10-8-14)26-22(28)27-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28)
InChIKeyNJPIJBWGCOBYBH-UHFFFAOYSA-N
XLogP5.46
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.51
LogP ≤ 55.46
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-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The IUPAC name of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea (CID 6539983) is 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The canonical SMILES for 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is CCc1sc2ncnc(N)c2c1-c1ccc(NC(=O)Nc2cccc(C)c2)cc1.
What is the InChIKey of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
The InChIKey is NJPIJBWGCOBYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS/c1-3-17-18(19-20(23)24-12-25-21(19)29-17)14-7-9-15(10-8-14)26-22(28)27-16-6-4-5-13(2)11-16/h4-12H,3H2,1-2H3,(H2,23,24,25)(H2,26,27,28).
What are the key properties of 1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea?
1-[4-(4-amino-6-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea has a molecular weight of 403.51 g/mol, XLogP of 5.46, 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-ethylthieno[2,3-d]pyrimidin-5-yl)phenyl]-3-(3-methylphenyl)urea is sourced from PubChem (CID 6539983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).