1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea

C24H27N9O3 — CID 52945142

IUPAC1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cncnc1
InChIInChI=1S/C24H27N9O3/c34-24(28-18-11-25-15-26-12-18)27-17-3-1-16(2-4-17)21-29-22(32-7-9-35-10-8-32)31-23(30-21)33-19-5-6-20(33)14-36-13-19/h1-4,11-12,15,19-20H,5-10,13-14H2,(H2,27,28,34)
InChIKeyXJKQXGOQMQUXFR-UHFFFAOYSA-N
MW489.54 g/mol
LogP2.18
Rot. Bonds5

About 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea

1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea (PubChem CID 52945142) has the molecular formula C24H27N9O3 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea.

Molecular Properties

Compound Name1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea
PubChem CID52945142
Molecular FormulaC24H27N9O3
Molecular Weight489.54 g/mol
Exact Mass489.22
IUPAC Name1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea
SMILESO=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cncnc1
InChIInChI=1S/C24H27N9O3/c34-24(28-18-11-25-15-26-12-18)27-17-3-1-16(2-4-17)21-29-22(32-7-9-35-10-8-32)31-23(30-21)33-19-5-6-20(33)14-36-13-19/h1-4,11-12,15,19-20H,5-10,13-14H2,(H2,27,28,34)
InChIKeyXJKQXGOQMQUXFR-UHFFFAOYSA-N
XLogP2.18
TPSA130.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea?
The IUPAC name of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea (CID 52945142) is 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea.
What is the SMILES notation for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea?
The canonical SMILES for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea is O=C(Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1)Nc1cncnc1.
What is the InChIKey of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea?
The InChIKey is XJKQXGOQMQUXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N9O3/c34-24(28-18-11-25-15-26-12-18)27-17-3-1-16(2-4-17)21-29-22(32-7-9-35-10-8-32)31-23(30-21)33-19-5-6-20(33)14-36-13-19/h1-4,11-12,15,19-20H,5-10,13-14H2,(H2,27,28,34).
What are the key properties of 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea?
1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea has a molecular weight of 489.54 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]-3-pyrimidin-5-ylurea is sourced from PubChem (CID 52945142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).