1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

C25H26N4O2 — CID 173482216

IUPAC1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESC/C=C(\C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-3-17(2)26-22-16-21(18-8-5-4-6-9-18)28-24(29-22)27-20-12-10-19(11-13-20)25(23(30)31)14-7-15-25/h3-6,8-13,16H,7,14-15H2,1-2H3,(H,30,31)(H2,26,27,28,29)/b17-3+
InChIKeyWZRGTXURQPRQLN-IJUHEHPCSA-N
MW414.51 g/mol
LogP5.73
Rot. Bonds7

About 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid

1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (PubChem CID 173482216) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
PubChem CID173482216
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
SMILESC/C=C(\C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1
InChIInChI=1S/C25H26N4O2/c1-3-17(2)26-22-16-21(18-8-5-4-6-9-18)28-24(29-22)27-20-12-10-19(11-13-20)25(23(30)31)14-7-15-25/h3-6,8-13,16H,7,14-15H2,1-2H3,(H,30,31)(H2,26,27,28,29)/b17-3+
InChIKeyWZRGTXURQPRQLN-IJUHEHPCSA-N
XLogP5.73
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid with MolForge

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Related Compounds

1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
CID 46185251
methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362220
1-[4-[[4-(2-bicyclo[2.2.1]heptanylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 46185752
methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362290
[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
CID 87525399
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
1-[4-[[4-tert-butyl-6-(tert-butylamino)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 46185252
1-(4-anilinophenyl)cyclobutane-1-carboxylic acid
CID 82537404
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 46185501
1-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carbonitrile
CID 46182828
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid (CID 173482216) is 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is C/C=C(\C)Nc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)O)CCC3)cc2)n1.
What is the InChIKey of 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
The InChIKey is WZRGTXURQPRQLN-IJUHEHPCSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-3-17(2)26-22-16-21(18-8-5-4-6-9-18)28-24(29-22)27-20-12-10-19(11-13-20)25(23(30)31)14-7-15-25/h3-6,8-13,16H,7,14-15H2,1-2H3,(H,30,31)(H2,26,27,28,29)/b17-3+.
What are the key properties of 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid?
1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid has a molecular weight of 414.51 g/mol, XLogP of 5.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 173482216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).