1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

C22H29N7O — CID 122328894

IUPAC1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ncn(-c2cc(NCCNC(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)c1C
InChIInChI=1S/C22H29N7O/c1-15-16(2)29(14-27-15)20-12-19(25-13-26-20)23-10-11-24-21(30)28-18-8-6-17(7-9-18)22(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25,26)(H2,24,28,30)
InChIKeyRSRCHJAZYCQZES-UHFFFAOYSA-N
MW407.52 g/mol
LogP3.81
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea

1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (PubChem CID 122328894) has the molecular formula C22H29N7O and a molecular weight of 407.52 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
PubChem CID122328894
Molecular FormulaC22H29N7O
Molecular Weight407.52 g/mol
Exact Mass407.24
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
SMILESCc1ncn(-c2cc(NCCNC(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)c1C
InChIInChI=1S/C22H29N7O/c1-15-16(2)29(14-27-15)20-12-19(25-13-26-20)23-10-11-24-21(30)28-18-8-6-17(7-9-18)22(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25,26)(H2,24,28,30)
InChIKeyRSRCHJAZYCQZES-UHFFFAOYSA-N
XLogP3.81
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.52
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-difluorophenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328643
4-(dimethylamino)-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328717
4-cyano-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328719
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2,5-dimethylbenzamide
CID 122328563
1-[2-[[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(3,5-dimethylphenyl)urea
CID 56921180
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-fluorophenyl)acetamide
CID 122328733
3-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 56922378
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-(2-methoxyphenyl)acetamide
CID 122328734
2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
CID 122328809
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-1-methyl-2-oxopyridine-3-carboxamide
CID 122328666
2-chloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-4-fluorobenzamide
CID 56919908
N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-methoxy-1-methylpyrazole-4-carboxamide
CID 122328709

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea (CID 122328894) is 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is Cc1ncn(-c2cc(NCCNC(=O)Nc3ccc(C(C)(C)C)cc3)ncn2)c1C.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
The InChIKey is RSRCHJAZYCQZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N7O/c1-15-16(2)29(14-27-15)20-12-19(25-13-26-20)23-10-11-24-21(30)28-18-8-6-17(7-9-18)22(3,4)5/h6-9,12-14H,10-11H2,1-5H3,(H,23,25,26)(H2,24,28,30).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea has a molecular weight of 407.52 g/mol, XLogP of 3.81, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea is sourced from PubChem (CID 122328894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).