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

C27H31N7O4 — CID 52949869

IUPAC1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C27H31N7O4/c35-15-18-1-5-20(6-2-18)28-27(36)29-21-7-3-19(4-8-21)24-30-25(33-11-13-37-14-12-33)32-26(31-24)34-22-9-10-23(34)17-38-16-22/h1-8,22-23,35H,9-17H2,(H2,28,29,36)
InChIKeyOSEKXTTWKHKJPC-UHFFFAOYSA-N
MW517.59 g/mol
LogP2.88
Rot. Bonds6

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

1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 52949869) has the molecular formula C27H31N7O4 and a molecular weight of 517.59 g/mol. Its IUPAC name is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID52949869
Molecular FormulaC27H31N7O4
Molecular Weight517.59 g/mol
Exact Mass517.24
IUPAC Name1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESO=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1
InChIInChI=1S/C27H31N7O4/c35-15-18-1-5-20(6-2-18)28-27(36)29-21-7-3-19(4-8-21)24-30-25(33-11-13-37-14-12-33)32-26(31-24)34-22-9-10-23(34)17-38-16-22/h1-8,22-23,35H,9-17H2,(H2,28,29,36)
InChIKeyOSEKXTTWKHKJPC-UHFFFAOYSA-N
XLogP2.88
TPSA124.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.59
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 52949869) is 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is O=C(Nc1ccc(CO)cc1)Nc1ccc(-c2nc(N3CCOCC3)nc(N3C4CCC3COC4)n2)cc1.
What is the InChIKey of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is OSEKXTTWKHKJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O4/c35-15-18-1-5-20(6-2-18)28-27(36)29-21-7-3-19(4-8-21)24-30-25(33-11-13-37-14-12-33)32-26(31-24)34-22-9-10-23(34)17-38-16-22/h1-8,22-23,35H,9-17H2,(H2,28,29,36).
What are the key properties of 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea?
1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 517.59 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(hydroxymethyl)phenyl]-3-[4-[4-morpholin-4-yl-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 52949869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).