1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

C21H25N7O2 — CID 122314590

IUPAC1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCCOc1ccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1
InChIInChI=1S/C21H25N7O2/c1-3-30-17-6-4-16(5-7-17)27-21(29)24-11-10-23-18-13-20(26-14-25-18)28-19-12-15(2)8-9-22-19/h4-9,12-14H,3,10-11H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyVNMXLRRHBXEWJD-UHFFFAOYSA-N
MW407.48 g/mol
LogP3.56
Rot. Bonds9

About 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea

1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122314590) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122314590
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCCOc1ccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1
InChIInChI=1S/C21H25N7O2/c1-3-30-17-6-4-16(5-7-17)27-21(29)24-11-10-23-18-13-20(26-14-25-18)28-19-12-15(2)8-9-22-19/h4-9,12-14H,3,10-11H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyVNMXLRRHBXEWJD-UHFFFAOYSA-N
XLogP3.56
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
6-ethoxy-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]pyridine-3-carboxamide
CID 122314797
1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314896
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
1-(1,3-benzodioxol-5-yl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315412
1-(4-chlorophenyl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316239
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]furan-3-carboxamide
CID 122314731
1-(4-ethoxyphenyl)-3-[2-[[4-(ethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]urea
CID 122324509
1-(3-chloro-4-fluorophenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyridazin-3-yl]amino]ethyl]urea
CID 42111663
6-ethoxy-N-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]pyridine-3-carboxamide
CID 122316467
1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 71800240

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122314590) is 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is CCOc1ccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is VNMXLRRHBXEWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-3-30-17-6-4-16(5-7-17)27-21(29)24-11-10-23-18-13-20(26-14-25-18)28-19-12-15(2)8-9-22-19/h4-9,12-14H,3,10-11H2,1-2H3,(H2,24,27,29)(H2,22,23,25,26,28).
What are the key properties of 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 407.48 g/mol, XLogP of 3.56, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122314590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).