1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

C26H33N7O2 — CID 11260063

IUPAC1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(NC)n4)cc3)cc2C)CC1
InChIInChI=1S/C26H33N7O2/c1-4-32-13-15-33(16-14-32)18-20-5-6-22(17-19(20)2)30-26(34)29-21-7-9-23(10-8-21)35-24-11-12-28-25(27-3)31-24/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,28,31)(H2,29,30,34)
InChIKeyFUGMVWXAZDCXCA-UHFFFAOYSA-N
MW475.60 g/mol
LogP4.40
Rot. Bonds8

About 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea

1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (PubChem CID 11260063) has the molecular formula C26H33N7O2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.

Molecular Properties

Compound Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
PubChem CID11260063
Molecular FormulaC26H33N7O2
Molecular Weight475.60 g/mol
Exact Mass475.27
IUPAC Name1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea
SMILESCCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(NC)n4)cc3)cc2C)CC1
InChIInChI=1S/C26H33N7O2/c1-4-32-13-15-33(16-14-32)18-20-5-6-22(17-19(20)2)30-26(34)29-21-7-9-23(10-8-21)35-24-11-12-28-25(27-3)31-24/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,28,31)(H2,29,30,34)
InChIKeyFUGMVWXAZDCXCA-UHFFFAOYSA-N
XLogP4.40
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 11477833
4-(4-ethoxyphenoxy)-N-methylpyrimidin-2-amine
CID 80862377
1-[4-(7,8-dihydro-6H-pyrimido[5,4-b][1,4]oxazin-4-yloxy)phenyl]-3-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 135386724
2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]oxyphenyl]ethanone
CID 147702647
methyl N-[4-[[3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzothiophen-6-yl]oxy]pyrimidin-2-yl]carbamate
CID 24763375
1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(4-quinolin-6-yloxyphenyl)urea
CID 134294499
1-(3,3-dimethyl-1,2-dihydroindol-6-yl)-3-[4-[2-(3-hydroxypropylamino)pyrimidin-4-yl]oxyphenyl]urea
CID 24998583
[2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl] N-(2,4-dimethoxyphenyl)-N-[2-(methylamino)pyrimidin-4-yl]carbamate
CID 118899299
1-(3-ethylphenyl)-3-[4-[[3-[2-(methylamino)pyrimidin-4-yl]-2-pyridinyl]oxy]phenyl]urea
CID 58587813
N-[4-[2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)anilino]-3-methylimidazo[4,5-b]pyridin-5-yl]oxy-2-pyridinyl]acetamide
CID 146980092
1-(1-methylcyclobutyl)-3-[4-(2-methylpyrimidin-4-yl)oxyphenyl]urea
CID 75432482
1-(4-methoxyphenyl)-3-(4-pyrimidin-4-yloxyphenyl)urea
CID 58930976

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The IUPAC name of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea (CID 11260063) is 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea.
What is the SMILES notation for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The canonical SMILES for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is CCN1CCN(Cc2ccc(NC(=O)Nc3ccc(Oc4ccnc(NC)n4)cc3)cc2C)CC1.
What is the InChIKey of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
The InChIKey is FUGMVWXAZDCXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O2/c1-4-32-13-15-33(16-14-32)18-20-5-6-22(17-19(20)2)30-26(34)29-21-7-9-23(10-8-21)35-24-11-12-28-25(27-3)31-24/h5-12,17H,4,13-16,18H2,1-3H3,(H,27,28,31)(H2,29,30,34).
What are the key properties of 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea?
1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea has a molecular weight of 475.60 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-methylphenyl]-3-[4-[2-(methylamino)pyrimidin-4-yl]oxyphenyl]urea is sourced from PubChem (CID 11260063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).