1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

C20H23N7O2 — CID 71800240

IUPAC1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)ncn2)c(C)c1
InChIInChI=1S/C20H23N7O2/c1-14-11-15(29-2)6-7-16(14)26-20(28)23-10-9-22-18-12-19(25-13-24-18)27-17-5-3-4-8-21-17/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,28)(H2,21,22,24,25,27)
InChIKeySCFMPYPUAMJQPD-UHFFFAOYSA-N
MW393.45 g/mol
LogP3.17
Rot. Bonds8

About 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea

1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 71800240) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID71800240
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea
SMILESCOc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)ncn2)c(C)c1
InChIInChI=1S/C20H23N7O2/c1-14-11-15(29-2)6-7-16(14)26-20(28)23-10-9-22-18-12-19(25-13-24-18)27-17-5-3-4-8-21-17/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,28)(H2,21,22,24,25,27)
InChIKeySCFMPYPUAMJQPD-UHFFFAOYSA-N
XLogP3.17
TPSA113.09 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 53.17
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

2,2-diphenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]acetamide
CID 122314152
1-(2,3-dimethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314896
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 122314104
1-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methoxy-2-methylphenyl)urea
CID 122325306
2-phenyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]butanamide
CID 71800128
(E)-3-(2-methylphenyl)-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]prop-2-enamide
CID 122314391
1-(4-ethoxyphenyl)-3-[2-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122314590
6-N-[3-(methylamino)propyl]-4-N-pyridin-2-ylpyrimidine-4,6-diamine
CID 115263939
1-(3-hydroxypropyl)-3-(4-methoxy-2-methylphenyl)urea
CID 110933093
1-(2-methoxyphenyl)-3-[2-[[2-methyl-6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]ethyl]urea
CID 122315423
N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]quinoxaline-6-carboxamide
CID 122314374
3-cyclohexyl-N-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]propanamide
CID 122314111

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea (CID 71800240) is 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is COc1ccc(NC(=O)NCCNc2cc(Nc3ccccn3)ncn2)c(C)c1.
What is the InChIKey of 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is SCFMPYPUAMJQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-14-11-15(29-2)6-7-16(14)26-20(28)23-10-9-22-18-12-19(25-13-24-18)27-17-5-3-4-8-21-17/h3-8,11-13H,9-10H2,1-2H3,(H2,23,26,28)(H2,21,22,24,25,27).
What are the key properties of 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea?
1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 393.45 g/mol, XLogP of 3.17, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2-methylphenyl)-3-[2-[[6-(pyridin-2-ylamino)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 71800240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).