tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

C28H30N4O3 — CID 10344659

IUPACtert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C28H30N4O3/c1-18-24(19(2)30-25(18)26(33)35-28(3,4)5)23-14-15-29-27(32-23)31-21-12-9-13-22(16-21)34-17-20-10-7-6-8-11-20/h6-16,30H,17H2,1-5H3,(H,29,31,32)
InChIKeyBBDZWGXSHVEUTF-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.37
Rot. Bonds7

About tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate

tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (PubChem CID 10344659) has the molecular formula C28H30N4O3 and a molecular weight of 470.57 g/mol. Its IUPAC name is tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
PubChem CID10344659
Molecular FormulaC28H30N4O3
Molecular Weight470.57 g/mol
Exact Mass470.23
IUPAC Nametert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate
SMILESCc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1
InChIInChI=1S/C28H30N4O3/c1-18-24(19(2)30-25(18)26(33)35-28(3,4)5)23-14-15-29-27(32-23)31-21-12-9-13-22(16-21)34-17-20-10-7-6-8-11-20/h6-16,30H,17H2,1-5H3,(H,29,31,32)
InChIKeyBBDZWGXSHVEUTF-UHFFFAOYSA-N
XLogP6.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate (CID 10344659) is tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is Cc1[nH]c(C(=O)OC(C)(C)C)c(C)c1-c1ccnc(Nc2cccc(OCc3ccccc3)c2)n1.
What is the InChIKey of tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
The InChIKey is BBDZWGXSHVEUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-18-24(19(2)30-25(18)26(33)35-28(3,4)5)23-14-15-29-27(32-23)31-21-12-9-13-22(16-21)34-17-20-10-7-6-8-11-20/h6-16,30H,17H2,1-5H3,(H,29,31,32).
What are the key properties of tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate?
tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate has a molecular weight of 470.57 g/mol, XLogP of 6.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,5-dimethyl-4-[2-(3-phenylmethoxyanilino)pyrimidin-4-yl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 10344659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).