tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate

C28H35N5O2 — CID 135371607

IUPACtert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate
SMILESCN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C28H35N5O2/c1-28(2,3)35-27(34)33-16-14-21(15-17-33)26-30-24(20-10-7-6-8-11-20)19-25(31-26)29-22-12-9-13-23(18-22)32(4)5/h6-13,18-19,21H,14-17H2,1-5H3,(H,29,30,31)
InChIKeyYBNKYUHFMTYMQR-UHFFFAOYSA-N
MW473.62 g/mol
LogP6.07
Rot. Bonds5

About tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate (PubChem CID 135371607) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate
PubChem CID135371607
Molecular FormulaC28H35N5O2
Molecular Weight473.62 g/mol
Exact Mass473.28
IUPAC Nametert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate
SMILESCN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1
InChIInChI=1S/C28H35N5O2/c1-28(2,3)35-27(34)33-16-14-21(15-17-33)26-30-24(20-10-7-6-8-11-20)19-25(31-26)29-22-12-9-13-23(18-22)32(4)5/h6-13,18-19,21H,14-17H2,1-5H3,(H,29,30,31)
InChIKeyYBNKYUHFMTYMQR-UHFFFAOYSA-N
XLogP6.07
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

CID 153455220
CID 153455220
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CID 165142189

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate (CID 135371607) is tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate is CN(C)c1cccc(Nc2cc(-c3ccccc3)nc(C3CCN(C(=O)OC(C)(C)C)CC3)n2)c1.
What is the InChIKey of tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate?
The InChIKey is YBNKYUHFMTYMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-28(2,3)35-27(34)33-16-14-21(15-17-33)26-30-24(20-10-7-6-8-11-20)19-25(31-26)29-22-12-9-13-23(18-22)32(4)5/h6-13,18-19,21H,14-17H2,1-5H3,(H,29,30,31).
What are the key properties of tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate has a molecular weight of 473.62 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[3-(dimethylamino)anilino]-6-phenylpyrimidin-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 135371607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).