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

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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).