1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

C25H27N7O2 — CID 118319483

IUPAC1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H27N7O2/c1-25(2,3)22-31-20(21(32-22)19-12-13-27-23(26)30-19)15-6-5-7-17(14-15)29-24(33)28-16-8-10-18(34-4)11-9-16/h5-14H,1-4H3,(H,31,32)(H2,26,27,30)(H2,28,29,33)
InChIKeyGUQRONCSKXJFQB-UHFFFAOYSA-N
MW457.54 g/mol
LogP5.07
Rot. Bonds5

About 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea

1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea (PubChem CID 118319483) has the molecular formula C25H27N7O2 and a molecular weight of 457.54 g/mol. Its IUPAC name is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
PubChem CID118319483
Molecular FormulaC25H27N7O2
Molecular Weight457.54 g/mol
Exact Mass457.22
IUPAC Name1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2cccc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H27N7O2/c1-25(2,3)22-31-20(21(32-22)19-12-13-27-23(26)30-19)15-6-5-7-17(14-15)29-24(33)28-16-8-10-18(34-4)11-9-16/h5-14H,1-4H3,(H,31,32)(H2,26,27,30)(H2,28,29,33)
InChIKeyGUQRONCSKXJFQB-UHFFFAOYSA-N
XLogP5.07
TPSA130.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.54
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319384
1-[3-[4-(2-aminopyrimidin-4-yl)-2-tert-butyl-1,3-thiazol-5-yl]-5-fluorophenyl]-3-(4-methoxyphenyl)urea
CID 118319329
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
1-[3-[3-(2-aminopyrimidin-4-yl)-1-tert-butylpyrazol-4-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 118319497
1-(4-methoxyphenyl)-3-(3-quinoxalin-2-ylphenyl)urea
CID 1485415
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
1-[3-[7-(2-aminopyrimidin-4-yl)pyrazolo[5,1-b][1,3]thiazol-6-yl]phenyl]-3-[4-(trifluoromethyl)phenyl]urea
CID 46701116
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
1-[4-(2-aminopyrimidin-4-yl)oxyphenyl]-3-phenylurea
CID 22936793
1-(3-chlorophenyl)-3-(4-methoxyphenyl)urea
CID 727874
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-[3-(5-chloro-1H-indol-2-yl)phenyl]-3-(4-methoxyphenyl)urea
CID 46380914

Frequently Asked Questions

What is the IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea (CID 118319483) is 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2cccc(-c3nc(C(C)(C)C)[nH]c3-c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?
The InChIKey is GUQRONCSKXJFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O2/c1-25(2,3)22-31-20(21(32-22)19-12-13-27-23(26)30-19)15-6-5-7-17(14-15)29-24(33)28-16-8-10-18(34-4)11-9-16/h5-14H,1-4H3,(H,31,32)(H2,26,27,30)(H2,28,29,33).
What are the key properties of 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea?
1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea has a molecular weight of 457.54 g/mol, XLogP of 5.07, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[5-(2-aminopyrimidin-4-yl)-2-tert-butyl-1H-imidazol-4-yl]phenyl]-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 118319483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).