1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

C29H37N7O3 — CID 66586099

IUPAC1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(CN(C)C)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C29H37N7O3/c1-20-19-39-17-14-36(20)28-33-26(32-27(34-28)23-12-15-38-16-13-23)22-6-10-25(11-7-22)31-29(37)30-24-8-4-21(5-9-24)18-35(2)3/h4-11,20,23H,12-19H2,1-3H3,(H2,30,31,37)
InChIKeyQPCLJNLHRMTEDF-UHFFFAOYSA-N
MW531.66 g/mol
LogP4.36
Rot. Bonds7

About 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea

1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (PubChem CID 66586099) has the molecular formula C29H37N7O3 and a molecular weight of 531.66 g/mol. Its IUPAC name is 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
PubChem CID66586099
Molecular FormulaC29H37N7O3
Molecular Weight531.66 g/mol
Exact Mass531.30
IUPAC Name1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea
SMILESCC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(CN(C)C)cc3)cc2)nc(C2CCOCC2)n1
InChIInChI=1S/C29H37N7O3/c1-20-19-39-17-14-36(20)28-33-26(32-27(34-28)23-12-15-38-16-13-23)22-6-10-25(11-7-22)31-29(37)30-24-8-4-21(5-9-24)18-35(2)3/h4-11,20,23H,12-19H2,1-3H3,(H2,30,31,37)
InChIKeyQPCLJNLHRMTEDF-UHFFFAOYSA-N
XLogP4.36
TPSA104.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The IUPAC name of 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea (CID 66586099) is 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The canonical SMILES for 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is CC1COCCN1c1nc(-c2ccc(NC(=O)Nc3ccc(CN(C)C)cc3)cc2)nc(C2CCOCC2)n1.
What is the InChIKey of 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
The InChIKey is QPCLJNLHRMTEDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N7O3/c1-20-19-39-17-14-36(20)28-33-26(32-27(34-28)23-12-15-38-16-13-23)22-6-10-25(11-7-22)31-29(37)30-24-8-4-21(5-9-24)18-35(2)3/h4-11,20,23H,12-19H2,1-3H3,(H2,30,31,37).
What are the key properties of 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea?
1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea has a molecular weight of 531.66 g/mol, XLogP of 4.36, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(dimethylamino)methyl]phenyl]-3-[4-[4-(3-methylmorpholin-4-yl)-6-(oxan-4-yl)-1,3,5-triazin-2-yl]phenyl]urea is sourced from PubChem (CID 66586099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).