1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea

C25H29N7O — CID 147120029

IUPAC1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(/C=N/C(C)(C)C)=C(N)c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H29N7O/c1-16-8-10-18(11-9-16)30-24(33)31-19-7-5-6-17(14-19)20(15-29-25(2,3)4)22(26)21-12-13-28-23(27)32-21/h5-15H,26H2,1-4H3,(H2,27,28,32)(H2,30,31,33)/b22-20?,29-15+
InChIKeyXRVWZUXCMFTDOC-RWHREPNXSA-N
MW443.56 g/mol
LogP4.71
Rot. Bonds5

About 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea

1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea (PubChem CID 147120029) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea.

Molecular Properties

Compound Name1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea
PubChem CID147120029
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea
SMILESCc1ccc(NC(=O)Nc2cccc(C(/C=N/C(C)(C)C)=C(N)c3ccnc(N)n3)c2)cc1
InChIInChI=1S/C25H29N7O/c1-16-8-10-18(11-9-16)30-24(33)31-19-7-5-6-17(14-19)20(15-29-25(2,3)4)22(26)21-12-13-28-23(27)32-21/h5-15H,26H2,1-4H3,(H2,27,28,32)(H2,30,31,33)/b22-20?,29-15+
InChIKeyXRVWZUXCMFTDOC-RWHREPNXSA-N
XLogP4.71
TPSA131.31 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylsulfonylphenyl)urea
CID 163886557
[3-amino-3-(2-aminopyrimidin-4-yl)-2-[3-[(2-chloro-4-fluorophenyl)carbamoylamino]phenyl]prop-2-enylidene]-tert-butylazanium
CID 147305470
1-[3-[3-(2-aminopyrimidin-4-yl)-1-methylpyrazol-4-yl]phenyl]-3-(4-methylphenyl)urea
CID 90326590
1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 12560219
ethane;1-(3-methylphenyl)-3-(4-methylphenyl)urea
CID 144571774
3-[(4-methoxyphenyl)carbamoylamino]benzamide
CID 572736
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-[3-(aminomethyl)phenyl]-3-(4-methylphenyl)urea
CID 43245991
1-(3-methylphenyl)-3-[4-[4-[(3-methylphenyl)carbamoylamino]phenyl]phenyl]urea
CID 1239967
3-[(2,5-dimethylphenyl)carbamoylamino]benzoic acid
CID 61193250
1-(4-amino-3-chlorophenyl)-3-(4-methylphenyl)urea
CID 82862192
1-(3-acetylphenyl)-3-(1,2,4-triazin-3-yl)urea
CID 114389178

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea?
The IUPAC name of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea (CID 147120029) is 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea.
What is the SMILES notation for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea?
The canonical SMILES for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(C(/C=N/C(C)(C)C)=C(N)c3ccnc(N)n3)c2)cc1.
What is the InChIKey of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea?
The InChIKey is XRVWZUXCMFTDOC-RWHREPNXSA-N. The full InChI is InChI=1S/C25H29N7O/c1-16-8-10-18(11-9-16)30-24(33)31-19-7-5-6-17(14-19)20(15-29-25(2,3)4)22(26)21-12-13-28-23(27)32-21/h5-15H,26H2,1-4H3,(H2,27,28,32)(H2,30,31,33)/b22-20?,29-15+.
What are the key properties of 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea?
1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea has a molecular weight of 443.56 g/mol, XLogP of 4.71, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[1-amino-1-(2-aminopyrimidin-4-yl)-3-tert-butyliminoprop-1-en-2-yl]phenyl]-3-(4-methylphenyl)urea is sourced from PubChem (CID 147120029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).