1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

C30H40N8O4 — CID 46884588

IUPAC1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C30H40N8O4/c1-21-19-40-16-14-37(21)28-33-27(34-29(35-28)38-15-17-41-20-22(38)2)23-5-7-24(8-6-23)31-30(39)32-25-9-11-26(12-10-25)42-18-13-36(3)4/h5-12,21-22H,13-20H2,1-4H3,(H2,31,32,39)/t21-,22-/m1/s1
InChIKeyVVMPOCLKGFBZER-FGZHOGPDSA-N
MW576.70 g/mol
LogP3.57
Rot. Bonds9

About 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea

1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (PubChem CID 46884588) has the molecular formula C30H40N8O4 and a molecular weight of 576.70 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.

Molecular Properties

Compound Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
PubChem CID46884588
Molecular FormulaC30H40N8O4
Molecular Weight576.70 g/mol
Exact Mass576.32
IUPAC Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C30H40N8O4/c1-21-19-40-16-14-37(21)28-33-27(34-29(35-28)38-15-17-41-20-22(38)2)23-5-7-24(8-6-23)31-30(39)32-25-9-11-26(12-10-25)42-18-13-36(3)4/h5-12,21-22H,13-20H2,1-4H3,(H2,31,32,39)/t21-,22-/m1/s1
InChIKeyVVMPOCLKGFBZER-FGZHOGPDSA-N
XLogP3.57
TPSA117.21 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.70
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea (CID 46884588) is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea.
What is the SMILES notation for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The canonical SMILES for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(OCCN(C)C)cc3)cc2)nc(N2CCOC[C@H]2C)n1.
What is the InChIKey of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
The InChIKey is VVMPOCLKGFBZER-FGZHOGPDSA-N. The full InChI is InChI=1S/C30H40N8O4/c1-21-19-40-16-14-37(21)28-33-27(34-29(35-28)38-15-17-41-20-22(38)2)23-5-7-24(8-6-23)31-30(39)32-25-9-11-26(12-10-25)42-18-13-36(3)4/h5-12,21-22H,13-20H2,1-4H3,(H2,31,32,39)/t21-,22-/m1/s1.
What are the key properties of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea?
1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea has a molecular weight of 576.70 g/mol, XLogP of 3.57, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-[4-[2-(dimethylamino)ethoxy]phenyl]urea is sourced from PubChem (CID 46884588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).