1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

C23H23ClN6OS — CID 118711318

IUPAC1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIInChI=1S/C23H23ClN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31)
InChIKeyHLFWAPYIHNYMTH-UHFFFAOYSA-N
MW467.00 g/mol
LogP5.63
Rot. Bonds7

About 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea

1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (PubChem CID 118711318) has the molecular formula C23H23ClN6OS and a molecular weight of 467.00 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
PubChem CID118711318
Molecular FormulaC23H23ClN6OS
Molecular Weight467.00 g/mol
Exact Mass466.13
IUPAC Name1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea
SMILESCN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12
InChIInChI=1S/C23H23ClN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31)
InChIKeyHLFWAPYIHNYMTH-UHFFFAOYSA-N
XLogP5.63
TPSA82.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.00
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea (CID 118711318) is 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is CN(C)CCNc1nc(-c2ccc(NC(=O)Nc3ccc(Cl)cc3)cc2)nc2ccsc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
The InChIKey is HLFWAPYIHNYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6OS/c1-30(2)13-12-25-22-20-19(11-14-32-20)28-21(29-22)15-3-7-17(8-4-15)26-23(31)27-18-9-5-16(24)6-10-18/h3-11,14H,12-13H2,1-2H3,(H,25,28,29)(H2,26,27,31).
What are the key properties of 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea?
1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea has a molecular weight of 467.00 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-[4-[4-[2-(dimethylamino)ethylamino]thieno[3,2-d]pyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 118711318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).