1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea

C23H26N6O2 — CID 44522246

IUPAC1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C23H26N6O2/c1-16-14-21(29-12-3-4-13-29)28-22(24-16)25-17-8-10-18(11-9-17)26-23(30)27-19-6-5-7-20(15-19)31-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,28)(H2,26,27,30)
InChIKeyMFOHYKMXVDXTDZ-UHFFFAOYSA-N
MW418.50 g/mol
LogP4.78
Rot. Bonds6

About 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea

1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (PubChem CID 44522246) has the molecular formula C23H26N6O2 and a molecular weight of 418.50 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
PubChem CID44522246
Molecular FormulaC23H26N6O2
Molecular Weight418.50 g/mol
Exact Mass418.21
IUPAC Name1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea
SMILESCOc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1
InChIInChI=1S/C23H26N6O2/c1-16-14-21(29-12-3-4-13-29)28-22(24-16)25-17-8-10-18(11-9-17)26-23(30)27-19-6-5-7-20(15-19)31-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,28)(H2,26,27,30)
InChIKeyMFOHYKMXVDXTDZ-UHFFFAOYSA-N
XLogP4.78
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.50
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The IUPAC name of 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea (CID 44522246) is 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea.
What is the SMILES notation for 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The canonical SMILES for 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is COc1cccc(NC(=O)Nc2ccc(Nc3nc(C)cc(N4CCCC4)n3)cc2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
The InChIKey is MFOHYKMXVDXTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2/c1-16-14-21(29-12-3-4-13-29)28-22(24-16)25-17-8-10-18(11-9-17)26-23(30)27-19-6-5-7-20(15-19)31-2/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,24,25,28)(H2,26,27,30).
What are the key properties of 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea?
1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea has a molecular weight of 418.50 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-3-[4-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]urea is sourced from PubChem (CID 44522246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).