1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

C22H28N6O — CID 122308789

IUPAC1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H28N6O/c1-16-25-19(15-20(26-16)28-13-5-6-14-28)23-11-12-24-21(29)27-18-9-7-17(8-10-18)22(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,23,25,26)(H2,24,27,29)
InChIKeyRWMGMIXRMWOSRN-UHFFFAOYSA-N
MW392.51 g/mol
LogP4.11
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea

1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (PubChem CID 122308789) has the molecular formula C22H28N6O and a molecular weight of 392.51 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
PubChem CID122308789
Molecular FormulaC22H28N6O
Molecular Weight392.51 g/mol
Exact Mass392.23
IUPAC Name1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
SMILESCc1nc(NCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc(-n2cccc2)n1
InChIInChI=1S/C22H28N6O/c1-16-25-19(15-20(26-16)28-13-5-6-14-28)23-11-12-24-21(29)27-18-9-7-17(8-10-18)22(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,23,25,26)(H2,24,27,29)
InChIKeyRWMGMIXRMWOSRN-UHFFFAOYSA-N
XLogP4.11
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.51
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
1-(2-ethylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308482
1-(4-ethylphenyl)-3-[2-[(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121072666
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
1-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-methylphenyl)urea
CID 121074944
1-(4-chlorophenyl)-3-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]urea
CID 121074997
1-(4-methoxyphenyl)-3-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 50944516
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]cyclobutanecarboxamide
CID 122308607
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]acetamide
CID 122308600
1-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-3-(4-fluorophenyl)urea
CID 121072735
4-tert-butyl-N-[4-(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)oxyphenyl]benzamide
CID 122309207
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613

Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea (CID 122308789) is 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is Cc1nc(NCCNC(=O)Nc2ccc(C(C)(C)C)cc2)cc(-n2cccc2)n1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
The InChIKey is RWMGMIXRMWOSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O/c1-16-25-19(15-20(26-16)28-13-5-6-14-28)23-11-12-24-21(29)27-18-9-7-17(8-10-18)22(2,3)4/h5-10,13-15H,11-12H2,1-4H3,(H,23,25,26)(H2,24,27,29).
What are the key properties of 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea?
1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea has a molecular weight of 392.51 g/mol, XLogP of 4.11, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea is sourced from PubChem (CID 122308789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).