1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea

C29H32N6O2S — CID 58938081

IUPAC1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea
SMILESO=C(Nc1nccc(-c2nccs2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32N6O2S/c36-29(33-28-31-13-11-26(32-28)27-30-14-22-38-27)35(17-16-34-18-20-37-21-19-34)15-12-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,13-14,22,25H,12,15-21H2,(H,31,32,33,36)
InChIKeyORUOLRHRKNXXRV-UHFFFAOYSA-N
MW528.68 g/mol
LogP4.99
Rot. Bonds10

About 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea

1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea (PubChem CID 58938081) has the molecular formula C29H32N6O2S and a molecular weight of 528.68 g/mol. Its IUPAC name is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea.

Molecular Properties

Compound Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea
PubChem CID58938081
Molecular FormulaC29H32N6O2S
Molecular Weight528.68 g/mol
Exact Mass528.23
IUPAC Name1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea
SMILESO=C(Nc1nccc(-c2nccs2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1
InChIInChI=1S/C29H32N6O2S/c36-29(33-28-31-13-11-26(32-28)27-30-14-22-38-27)35(17-16-34-18-20-37-21-19-34)15-12-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,13-14,22,25H,12,15-21H2,(H,31,32,33,36)
InChIKeyORUOLRHRKNXXRV-UHFFFAOYSA-N
XLogP4.99
TPSA83.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.68
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea?
The IUPAC name of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea (CID 58938081) is 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea.
What is the SMILES notation for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea?
The canonical SMILES for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea is O=C(Nc1nccc(-c2nccs2)n1)N(CCC(c1ccccc1)c1ccccc1)CCN1CCOCC1.
What is the InChIKey of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea?
The InChIKey is ORUOLRHRKNXXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O2S/c36-29(33-28-31-13-11-26(32-28)27-30-14-22-38-27)35(17-16-34-18-20-37-21-19-34)15-12-25(23-7-3-1-4-8-23)24-9-5-2-6-10-24/h1-11,13-14,22,25H,12,15-21H2,(H,31,32,33,36).
What are the key properties of 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea?
1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea has a molecular weight of 528.68 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-diphenylpropyl)-1-(2-morpholin-4-ylethyl)-3-[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]urea is sourced from PubChem (CID 58938081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).