1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

C25H30N8O3 — CID 46884549

IUPAC1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C25H30N8O3/c1-17-15-35-12-10-32(17)23-29-22(30-24(31-23)33-11-13-36-16-18(33)2)19-5-7-20(8-6-19)27-25(34)28-21-4-3-9-26-14-21/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H2,27,28,34)/t17-,18-/m1/s1
InChIKeyVIICPZNFKCGPJK-QZTJIDSGSA-N
MW490.57 g/mol
LogP3.03
Rot. Bonds5

About 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea

1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (PubChem CID 46884549) has the molecular formula C25H30N8O3 and a molecular weight of 490.57 g/mol. Its IUPAC name is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
PubChem CID46884549
Molecular FormulaC25H30N8O3
Molecular Weight490.57 g/mol
Exact Mass490.24
IUPAC Name1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea
SMILESC[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)cc2)nc(N2CCOC[C@H]2C)n1
InChIInChI=1S/C25H30N8O3/c1-17-15-35-12-10-32(17)23-29-22(30-24(31-23)33-11-13-36-16-18(33)2)19-5-7-20(8-6-19)27-25(34)28-21-4-3-9-26-14-21/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H2,27,28,34)/t17-,18-/m1/s1
InChIKeyVIICPZNFKCGPJK-QZTJIDSGSA-N
XLogP3.03
TPSA117.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.57
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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-pyridin-3-ylurea?
The IUPAC name of 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea (CID 46884549) is 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea is C[C@@H]1COCCN1c1nc(-c2ccc(NC(=O)Nc3cccnc3)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-pyridin-3-ylurea?
The InChIKey is VIICPZNFKCGPJK-QZTJIDSGSA-N. The full InChI is InChI=1S/C25H30N8O3/c1-17-15-35-12-10-32(17)23-29-22(30-24(31-23)33-11-13-36-16-18(33)2)19-5-7-20(8-6-19)27-25(34)28-21-4-3-9-26-14-21/h3-9,14,17-18H,10-13,15-16H2,1-2H3,(H2,27,28,34)/t17-,18-/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-pyridin-3-ylurea?
1-[4-[4,6-bis[(3R)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]phenyl]-3-pyridin-3-ylurea has a molecular weight of 490.57 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 9 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-pyridin-3-ylurea is sourced from PubChem (CID 46884549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).