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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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).