methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

C23H24N4O2 — CID 59362220

IUPACmethyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCNc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)OC)CCC3)cc2)n1
InChIInChI=1S/C23H24N4O2/c1-24-20-15-19(16-7-4-3-5-8-16)26-22(27-20)25-18-11-9-17(10-12-18)23(13-6-14-23)21(28)29-2/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyOOCCKAAJVNSKEE-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.52
Rot. Bonds6

About methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate

methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (PubChem CID 59362220) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
PubChem CID59362220
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Namemethyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
SMILESCNc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)OC)CCC3)cc2)n1
InChIInChI=1S/C23H24N4O2/c1-24-20-15-19(16-7-4-3-5-8-16)26-22(27-20)25-18-11-9-17(10-12-18)23(13-6-14-23)21(28)29-2/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,24,25,26,27)
InChIKeyOOCCKAAJVNSKEE-UHFFFAOYSA-N
XLogP4.52
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate with MolForge

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Related Compounds

methyl 1-[4-[[4-phenyl-6-[[(1S)-1-phenylethyl]amino]pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362290
1-[4-[[4-[[(E)-but-2-en-2-yl]amino]-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylic acid
CID 173482216
1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclopentane-1-carboxylic acid
CID 46185251
methyl 1-[4-[[4-(dicyclopropylmethylamino)-6-(4-fluorophenyl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 46185501
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-(cyclopentylamino)-6-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362214
[1-[4-[[4-(tert-butylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutyl] formate
CID 87525399
methyl 1-[4-[[4-(1-methylpyrazol-4-yl)-6-morpholin-4-ylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate
CID 59362265
N-[4-[[4-(cyclopentylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112934396
methyl 1-[4-(3-chloroanilino)phenyl]cyclobutane-1-carboxylate
CID 137463944
1-[4-[[4-phenyl-6-(propan-2-ylamino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112932746
methyl 4-[[4-phenyl-6-(propylamino)pyrimidin-2-yl]amino]benzoate
CID 112932475

Frequently Asked Questions

What is the IUPAC name of methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The IUPAC name of methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate (CID 59362220) is methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate.
What is the SMILES notation for methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The canonical SMILES for methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is CNc1cc(-c2ccccc2)nc(Nc2ccc(C3(C(=O)OC)CCC3)cc2)n1.
What is the InChIKey of methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
The InChIKey is OOCCKAAJVNSKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-24-20-15-19(16-7-4-3-5-8-16)26-22(27-20)25-18-11-9-17(10-12-18)23(13-6-14-23)21(28)29-2/h3-5,7-12,15H,6,13-14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate?
methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[4-[[4-(methylamino)-6-phenylpyrimidin-2-yl]amino]phenyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 59362220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).