1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea

C27H26N6O2S — CID 70975342

IUPAC1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H26N6O2S/c1-36-24-23(20-6-5-13-28-18-20)31-25(32-26(24)33-14-16-35-17-15-33)19-9-11-22(12-10-19)30-27(34)29-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H2,29,30,34)
InChIKeyIPSCOGLMDMCHLG-UHFFFAOYSA-N
MW498.61 g/mol
LogP5.41
Rot. Bonds6

About 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea

1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea (PubChem CID 70975342) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea
PubChem CID70975342
Molecular FormulaC27H26N6O2S
Molecular Weight498.61 g/mol
Exact Mass498.18
IUPAC Name1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea
SMILESCSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C27H26N6O2S/c1-36-24-23(20-6-5-13-28-18-20)31-25(32-26(24)33-14-16-35-17-15-33)19-9-11-22(12-10-19)30-27(34)29-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H2,29,30,34)
InChIKeyIPSCOGLMDMCHLG-UHFFFAOYSA-N
XLogP5.41
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.61
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea?
The IUPAC name of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea (CID 70975342) is 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea.
What is the SMILES notation for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea?
The canonical SMILES for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea is CSc1c(-c2cccnc2)nc(-c2ccc(NC(=O)Nc3ccccc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea?
The InChIKey is IPSCOGLMDMCHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-36-24-23(20-6-5-13-28-18-20)31-25(32-26(24)33-14-16-35-17-15-33)19-9-11-22(12-10-19)30-27(34)29-21-7-3-2-4-8-21/h2-13,18H,14-17H2,1H3,(H2,29,30,34).
What are the key properties of 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea?
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea has a molecular weight of 498.61 g/mol, XLogP of 5.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-3-ylpyrimidin-2-yl)phenyl]-3-phenylurea is sourced from PubChem (CID 70975342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).