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

C21H25N7O3 — CID 122314896

IUPAC1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1cccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)c1OC
InChIInChI=1S/C21H25N7O3/c1-14-7-8-22-18(11-14)28-19-12-17(25-13-26-19)23-9-10-24-21(29)27-15-5-4-6-16(30-2)20(15)31-3/h4-8,11-13H,9-10H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyNJGKCMSNFVQWBS-UHFFFAOYSA-N
MW423.48 g/mol
LogP3.17
Rot. Bonds9

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

1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122314896) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122314896
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1cccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)c1OC
InChIInChI=1S/C21H25N7O3/c1-14-7-8-22-18(11-14)28-19-12-17(25-13-26-19)23-9-10-24-21(29)27-15-5-4-6-16(30-2)20(15)31-3/h4-8,11-13H,9-10H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28)
InChIKeyNJGKCMSNFVQWBS-UHFFFAOYSA-N
XLogP3.17
TPSA122.32 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 53.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea with MolForge

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Related Compounds

1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
1-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 122314584
1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314590
1-(5-chloro-2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315410
1-[3,5-bis(trifluoromethyl)phenyl]-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314643
1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
CID 71800240
4-tert-butyl-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314519
1-(2,3-dimethoxyphenyl)-3-[2-[[5-(dimethylamino)pyridazin-3-yl]amino]ethyl]urea
CID 122320985
2,4-difluoro-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]benzamide
CID 122314561
N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]furan-3-carboxamide
CID 122314731
3-(3-chlorophenyl)-N-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]propanamide
CID 122314750
1-(2,3-dimethoxyphenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544779

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea (CID 122314896) is 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is COc1cccc(NC(=O)NCCNc2cc(Nc3cc(C)ccn3)ncn2)c1OC.
What is the InChIKey of 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is NJGKCMSNFVQWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-14-7-8-22-18(11-14)28-19-12-17(25-13-26-19)23-9-10-24-21(29)27-15-5-4-6-16(30-2)20(15)31-3/h4-8,11-13H,9-10H2,1-3H3,(H2,24,27,29)(H2,22,23,25,26,28).
What are the key properties of 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea?
1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 423.48 g/mol, XLogP of 3.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122314896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).