methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

C22H34N4O3S — CID 66877115

IUPACmethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCCC(CC(=O)OC)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H34N4O3S/c1-3-12-30-21-18(20(28)24-17-9-5-4-6-10-17)14-23-22(25-21)26-11-7-8-16(15-26)13-19(27)29-2/h14,16-17H,3-13,15H2,1-2H3,(H,24,28)
InChIKeyBZNVJFFGQKOKOO-UHFFFAOYSA-N
MW434.61 g/mol
LogP3.82
Rot. Bonds8

About methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate

methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (PubChem CID 66877115) has the molecular formula C22H34N4O3S and a molecular weight of 434.61 g/mol. Its IUPAC name is methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
PubChem CID66877115
Molecular FormulaC22H34N4O3S
Molecular Weight434.61 g/mol
Exact Mass434.24
IUPAC Namemethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
SMILESCCCSc1nc(N2CCCC(CC(=O)OC)C2)ncc1C(=O)NC1CCCCC1
InChIInChI=1S/C22H34N4O3S/c1-3-12-30-21-18(20(28)24-17-9-5-4-6-10-17)14-23-22(25-21)26-11-7-8-16(15-26)13-19(27)29-2/h14,16-17H,3-13,15H2,1-2H3,(H,24,28)
InChIKeyBZNVJFFGQKOKOO-UHFFFAOYSA-N
XLogP3.82
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.61
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-2-(1-(5-(cyclohexylcarbamoyl)-4-(propylthio)pyrimidin-2-yl)piperidin-3-yl)acetic acid
CID 44241531
(S)-methyl 2-(1-(5-(cyclohexylcarbamoyl)-4-(propylthio)pyrimidin-2-yl)piperidin-3-yl)acetate
CID 57916532
methyl (3R)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 59625628
methyl (3R*,5S*)-5-[[(2-tert-butyl-4-{[3-(methylthio)propyl]amino}pyrimidin-5-yl)carbonyl](isobutyl)amino]piperidine-3-carboxylate
CID 59625655
Ethyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
CID 66877121
2-[1-[5-(Cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
CID 66877488
Methyl 5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 70823882
methyl 2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate
CID 143881531
2-[(3S)-1-[5-(hexan-3-ylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetic acid
CID 143881544
methane;methyl (3R,5S)-5-[[2-tert-butyl-4-(3-methylsulfanylpropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylate
CID 159732126
N-cyclohexyl-2-piperidin-1-yl-4-propylsulfanylpyrimidine-5-carboxamide
CID 173127569

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate (CID 66877115) is methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is CCCSc1nc(N2CCCC(CC(=O)OC)C2)ncc1C(=O)NC1CCCCC1.
What is the InChIKey of methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
The InChIKey is BZNVJFFGQKOKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O3S/c1-3-12-30-21-18(20(28)24-17-9-5-4-6-10-17)14-23-22(25-21)26-11-7-8-16(15-26)13-19(27)29-2/h14,16-17H,3-13,15H2,1-2H3,(H,24,28).
What are the key properties of methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate?
methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate has a molecular weight of 434.61 g/mol, XLogP of 3.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[5-(cyclohexylcarbamoyl)-4-propylsulfanylpyrimidin-2-yl]piperidin-3-yl]acetate is sourced from PubChem (CID 66877115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).