2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide

C27H27N5O3S — CID 11409458

IUPAC2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyIMVGHXAPTODTKH-UHFFFAOYSA-N
MW501.61 g/mol
LogP4.38
Rot. Bonds9

About 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide

2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide (PubChem CID 11409458) has the molecular formula C27H27N5O3S and a molecular weight of 501.61 g/mol. Its IUPAC name is 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
PubChem CID11409458
Molecular FormulaC27H27N5O3S
Molecular Weight501.61 g/mol
Exact Mass501.18
IUPAC Name2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide
SMILESCN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1
InChIInChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35)
InChIKeyIMVGHXAPTODTKH-UHFFFAOYSA-N
XLogP4.38
TPSA107.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.61
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The IUPAC name of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide (CID 11409458) is 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide.
What is the SMILES notation for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The canonical SMILES for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide is CN(C)c1ncc(C(=O)NCCC(O)c2cccc(NC(=O)c3cccs3)c2)c(-c2ccccc2)n1.
What is the InChIKey of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
The InChIKey is IMVGHXAPTODTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3S/c1-32(2)27-29-17-21(24(31-27)18-8-4-3-5-9-18)25(34)28-14-13-22(33)19-10-6-11-20(16-19)30-26(35)23-12-7-15-36-23/h3-12,15-17,22,33H,13-14H2,1-2H3,(H,28,34)(H,30,35).
What are the key properties of 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide?
2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide has a molecular weight of 501.61 g/mol, XLogP of 4.38, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-N-[3-hydroxy-3-[3-(thiophene-2-carbonylamino)phenyl]propyl]-4-phenylpyrimidine-5-carboxamide is sourced from PubChem (CID 11409458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).