1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea

C31H31N7O4 — CID 71004568

IUPAC1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
SMILESCc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C31H31N7O4/c1-21-28(22-10-12-32-13-11-22)35-29(36-30(21)37-14-17-41-18-15-37)23-2-4-24(5-3-23)33-31(40)34-25-6-8-26(9-7-25)38-16-19-42-20-27(38)39/h2-13H,14-20H2,1H3,(H2,33,34,40)
InChIKeyLWOKKQGRIVTADQ-UHFFFAOYSA-N
MW565.63 g/mol
LogP4.36
Rot. Bonds6

About 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea

1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (PubChem CID 71004568) has the molecular formula C31H31N7O4 and a molecular weight of 565.63 g/mol. Its IUPAC name is 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
PubChem CID71004568
Molecular FormulaC31H31N7O4
Molecular Weight565.63 g/mol
Exact Mass565.24
IUPAC Name1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
SMILESCc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1
InChIInChI=1S/C31H31N7O4/c1-21-28(22-10-12-32-13-11-22)35-29(36-30(21)37-14-17-41-18-15-37)23-2-4-24(5-3-23)33-31(40)34-25-6-8-26(9-7-25)38-16-19-42-20-27(38)39/h2-13H,14-20H2,1H3,(H2,33,34,40)
InChIKeyLWOKKQGRIVTADQ-UHFFFAOYSA-N
XLogP4.36
TPSA121.81 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.63
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89181843
1-[4-(5-methylsulfanyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 53330207
1-[5-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)pyrimidin-2-yl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 53328221
1-[4-(4-chloro-5-methylsulfanyl-6-morpholin-4-ylpyrimidin-2-yl)-3-fluorophenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 89154425
1-[4-(4-amino-6-morpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea
CID 141367192
1-tert-butyl-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181960
1-(2-chloroethyl)-3-[4-(4-chloro-5-methyl-6-morpholin-4-ylpyrimidin-2-yl)phenyl]urea
CID 89181870
1-[4-[7-[2-(methylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44599028
1-[4-[7-[2-(dimethylamino)ethyl]-4-morpholin-4-ylpyrrolo[2,3-d]pyrimidin-2-yl]phenyl]-3-pyridin-4-ylurea
CID 44600955
1-(3-chlorophenyl)-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363575
1-(4-methylphenyl)sulfonyl-3-[4-(3-oxomorpholin-4-yl)phenyl]urea
CID 110363597
N-[4-[[4-(4-morpholin-4-yl-7-pyridazin-4-ylquinazolin-2-yl)phenyl]carbamoylamino]phenyl]acetamide
CID 67515024

Frequently Asked Questions

What is the IUPAC name of 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?
The IUPAC name of 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea (CID 71004568) is 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea.
What is the SMILES notation for 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?
The canonical SMILES for 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is Cc1c(-c2ccncc2)nc(-c2ccc(NC(=O)Nc3ccc(N4CCOCC4=O)cc3)cc2)nc1N1CCOCC1.
What is the InChIKey of 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?
The InChIKey is LWOKKQGRIVTADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N7O4/c1-21-28(22-10-12-32-13-11-22)35-29(36-30(21)37-14-17-41-18-15-37)23-2-4-24(5-3-23)33-31(40)34-25-6-8-26(9-7-25)38-16-19-42-20-27(38)39/h2-13H,14-20H2,1H3,(H2,33,34,40).
What are the key properties of 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea?
1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea has a molecular weight of 565.63 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(5-methyl-4-morpholin-4-yl-6-pyridin-4-ylpyrimidin-2-yl)phenyl]-3-[4-(3-oxomorpholin-4-yl)phenyl]urea is sourced from PubChem (CID 71004568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).