2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid

C21H32N4O3S — CID 66877488

IUPAC2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCCC(CC(=O)O)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H32N4O3S/c1-2-11-29-20-17(19(28)23-16-8-4-3-5-9-16)13-22-21(24-20)25-10-6-7-15(14-25)12-18(26)27/h13,15-16H,2-12,14H2,1H3,(H,23,28)(H,26,27)
InChIKeyWNXDUPXOJCHLOE-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.73
Rot. Bonds8

About 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid

2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid (PubChem CID 66877488) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
PubChem CID66877488
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
SMILESCCCSc1nc(N2CCCC(CC(=O)O)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C21H32N4O3S/c1-2-11-29-20-17(19(28)23-16-8-4-3-5-9-16)13-22-21(24-20)25-10-6-7-15(14-25)12-18(26)27/h13,15-16H,2-12,14H2,1H3,(H,23,28)(H,26,27)
InChIKeyWNXDUPXOJCHLOE-UHFFFAOYSA-N
XLogP3.73
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid (CID 66877488) is 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid is CCCSc1nc(N2CCCC(CC(=O)O)C2)ncc1C(=O)NC1CCCCC1.
What is the InChIKey of 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
The InChIKey is WNXDUPXOJCHLOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-2-11-29-20-17(19(28)23-16-8-4-3-5-9-16)13-22-21(24-20)25-10-6-7-15(14-25)12-18(26)27/h13,15-16H,2-12,14H2,1H3,(H,23,28)(H,26,27).
What are the key properties of 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid?
2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid has a molecular weight of 420.58 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 66877488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).