1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea

C24H28N6O2 — CID 147418695

IUPAC1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC[C@H]4C)ncn3)cc2)cc1C
InChIInChI=1S/C24H28N6O2/c1-16-4-5-20(12-17(16)2)29-24(31)28-19-6-8-21(9-7-19)32-23-13-22(26-15-27-23)30-11-10-25-14-18(30)3/h4-9,12-13,15,18,25H,10-11,14H2,1-3H3,(H2,28,29,31)/t18-/m1/s1
InChIKeyDSASICAZAUYYPV-GOSISDBHSA-N
MW432.53 g/mol
LogP4.33
Rot. Bonds5

About 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea

1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 147418695) has the molecular formula C24H28N6O2 and a molecular weight of 432.53 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea
PubChem CID147418695
Molecular FormulaC24H28N6O2
Molecular Weight432.53 g/mol
Exact Mass432.23
IUPAC Name1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea
SMILESCc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC[C@H]4C)ncn3)cc2)cc1C
InChIInChI=1S/C24H28N6O2/c1-16-4-5-20(12-17(16)2)29-24(31)28-19-6-8-21(9-7-19)32-23-13-22(26-15-27-23)30-11-10-25-14-18(30)3/h4-9,12-13,15,18,25H,10-11,14H2,1-3H3,(H2,28,29,31)/t18-/m1/s1
InChIKeyDSASICAZAUYYPV-GOSISDBHSA-N
XLogP4.33
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.53
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[6-[2-(hydroxymethyl)piperazin-1-yl]pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 155191222
1-[4-[6-(3-methylpiperazin-1-yl)pyrimidin-4-yl]oxyphenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 152950107
1-(3-chloro-4-methylphenyl)-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309646
1-(3-fluoro-4-methylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]urea
CID 122312314
1-phenyl-3-[4-(6-pyrazol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122309674
1-(3,4-dimethylphenyl)-3-[4-[6-(2-methylimidazol-1-yl)pyridazin-3-yl]oxyphenyl]urea
CID 122306583
N-(3,4-dimethylphenyl)-2-[6-[(2R)-2-methylpiperidin-1-yl]pyrimidin-4-yl]sulfanylacetamide
CID 95093333
(2S)-N-(4-methoxyphenyl)-2-methylpiperazine-1-carboxamide
CID 82756445
1-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]-3-(3,4,5-trimethoxyphenyl)urea
CID 122309166
3,4-dimethyl-N-[4-[6-(2-methylimidazol-1-yl)pyrimidin-4-yl]oxyphenyl]benzamide
CID 122312229
4-[(2R)-2-methylpiperazin-1-yl]-6-pyrrolidin-1-ylpyrimidine
CID 98042461
1-(3-chlorophenyl)-3-[4-(6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]urea
CID 122308884

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea (CID 147418695) is 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea is Cc1ccc(NC(=O)Nc2ccc(Oc3cc(N4CCNC[C@H]4C)ncn3)cc2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is DSASICAZAUYYPV-GOSISDBHSA-N. The full InChI is InChI=1S/C24H28N6O2/c1-16-4-5-20(12-17(16)2)29-24(31)28-19-6-8-21(9-7-19)32-23-13-22(26-15-27-23)30-11-10-25-14-18(30)3/h4-9,12-13,15,18,25H,10-11,14H2,1-3H3,(H2,28,29,31)/t18-/m1/s1.
What are the key properties of 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea?
1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 432.53 g/mol, XLogP of 4.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-[4-[6-[(2R)-2-methylpiperazin-1-yl]pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 147418695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).