1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea

C24H30N6O2 — CID 122296675

IUPAC1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(N(CC)CC)nc(C)n2)cc1
InChIInChI=1S/C24H30N6O2/c1-5-30(6-2)23-16-22(25-17(4)26-23)27-18-12-14-19(15-13-18)28-24(31)29-20-10-8-9-11-21(20)32-7-3/h8-16H,5-7H2,1-4H3,(H,25,26,27)(H2,28,29,31)
InChIKeyZPGJDSPEQJLSBK-UHFFFAOYSA-N
MW434.54 g/mol
LogP5.42
Rot. Bonds9

About 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea

1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea (PubChem CID 122296675) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
PubChem CID122296675
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(N(CC)CC)nc(C)n2)cc1
InChIInChI=1S/C24H30N6O2/c1-5-30(6-2)23-16-22(25-17(4)26-23)27-18-12-14-19(15-13-18)28-24(31)29-20-10-8-9-11-21(20)32-7-3/h8-16H,5-7H2,1-4H3,(H,25,26,27)(H2,28,29,31)
InChIKeyZPGJDSPEQJLSBK-UHFFFAOYSA-N
XLogP5.42
TPSA91.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.54
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethoxyphenyl)-3-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]urea
CID 122297608
1-(2-ethoxyphenyl)-3-[4-[(2-methyl-6-propoxypyrimidin-4-yl)amino]phenyl]urea
CID 42474648
1-(2-ethoxyphenyl)-3-[4-[[4-(4-methoxyanilino)-6-methylpyrimidin-2-yl]amino]phenyl]urea
CID 122286971
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 122296700
1-[4-[(6-ethoxy-2-methylpyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 42474616
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-phenoxypropanamide
CID 122296624
1-(1,3-benzodioxol-5-yl)-3-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]urea
CID 122296656
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3,5-dimethylbenzamide
CID 122296625
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-4-fluorobenzamide
CID 122296595
1-[4-(dimethylamino)phenyl]-3-(2-ethoxyphenyl)urea
CID 108894849
N-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 122296823
1-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-3-(2-ethoxyphenyl)urea
CID 11654518

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea (CID 122296675) is 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)Nc1ccc(Nc2cc(N(CC)CC)nc(C)n2)cc1.
What is the InChIKey of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea?
The InChIKey is ZPGJDSPEQJLSBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-5-30(6-2)23-16-22(25-17(4)26-23)27-18-12-14-19(15-13-18)28-24(31)29-20-10-8-9-11-21(20)32-7-3/h8-16H,5-7H2,1-4H3,(H,25,26,27)(H2,28,29,31).
What are the key properties of 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea?
1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 434.54 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[6-(diethylamino)-2-methylpyrimidin-4-yl]amino]phenyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 122296675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).