2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

C27H25N7OS — CID 139497058

IUPAC2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(-c5ccccc5)cn4)cn3)C2)[nH]1
InChIInChI=1S/C27H25N7OS/c35-25-12-23(24-9-5-11-36-24)31-26(32-25)20-8-4-10-33(15-20)16-22-17-34(18-30-22)27-28-13-21(14-29-27)19-6-2-1-3-7-19/h1-3,5-7,9,11-14,17-18,20H,4,8,10,15-16H2,(H,31,32,35)
InChIKeyNXGHDACZORYPSM-UHFFFAOYSA-N
MW495.61 g/mol
LogP4.52
Rot. Bonds6

About 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one

2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (PubChem CID 139497058) has the molecular formula C27H25N7OS and a molecular weight of 495.61 g/mol. Its IUPAC name is 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
PubChem CID139497058
Molecular FormulaC27H25N7OS
Molecular Weight495.61 g/mol
Exact Mass495.18
IUPAC Name2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one
SMILESO=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(-c5ccccc5)cn4)cn3)C2)[nH]1
InChIInChI=1S/C27H25N7OS/c35-25-12-23(24-9-5-11-36-24)31-26(32-25)20-8-4-10-33(15-20)16-22-17-34(18-30-22)27-28-13-21(14-29-27)19-6-2-1-3-7-19/h1-3,5-7,9,11-14,17-18,20H,4,8,10,15-16H2,(H,31,32,35)
InChIKeyNXGHDACZORYPSM-UHFFFAOYSA-N
XLogP4.52
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one (CID 139497058) is 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is O=c1cc(-c2cccs2)nc(C2CCCN(Cc3cn(-c4ncc(-c5ccccc5)cn4)cn3)C2)[nH]1.
What is the InChIKey of 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
The InChIKey is NXGHDACZORYPSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7OS/c35-25-12-23(24-9-5-11-36-24)31-26(32-25)20-8-4-10-33(15-20)16-22-17-34(18-30-22)27-28-13-21(14-29-27)19-6-2-1-3-7-19/h1-3,5-7,9,11-14,17-18,20H,4,8,10,15-16H2,(H,31,32,35).
What are the key properties of 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one?
2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one has a molecular weight of 495.61 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[1-(5-phenylpyrimidin-2-yl)imidazol-4-yl]methyl]piperidin-3-yl]-4-thiophen-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 139497058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).