methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one

C42H61N11O3 — CID 158360030

IUPACmethane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESC.COc1ncc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1.Cc1ccc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1
InChIInChI=1S/C21H29N5O.C20H28N6O2.CH4/c1-16-5-6-17(14-22-16)15-25-11-7-18(8-12-25)19-13-20(27)24-21(23-19)26-9-3-2-4-10-26;1-28-20-21-12-15(13-22-20)14-25-9-5-16(6-10-25)17-11-18(27)24-19(23-17)26-7-3-2-4-8-26;/h5-6,13-14,18H,2-4,7-12,15H2,1H3,(H,23,24,27);11-13,16H,2-10,14H2,1H3,(H,23,24,27);1H4
InChIKeyGTIXAIHRBOGDTI-UHFFFAOYSA-N
MW768.02 g/mol
LogP5.42
Rot. Bonds9

About methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one

methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one (PubChem CID 158360030) has the molecular formula C42H61N11O3 and a molecular weight of 768.02 g/mol. Its IUPAC name is methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Namemethane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one
PubChem CID158360030
Molecular FormulaC42H61N11O3
Molecular Weight768.02 g/mol
Exact Mass767.50
IUPAC Namemethane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one
SMILESC.COc1ncc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1.Cc1ccc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1
InChIInChI=1S/C21H29N5O.C20H28N6O2.CH4/c1-16-5-6-17(14-22-16)15-25-11-7-18(8-12-25)19-13-20(27)24-21(23-19)26-9-3-2-4-10-26;1-28-20-21-12-15(13-22-20)14-25-9-5-16(6-10-25)17-11-18(27)24-19(23-17)26-7-3-2-4-8-26;/h5-6,13-14,18H,2-4,7-12,15H2,1H3,(H,23,24,27);11-13,16H,2-10,14H2,1H3,(H,23,24,27);1H4
InChIKeyGTIXAIHRBOGDTI-UHFFFAOYSA-N
XLogP5.42
TPSA152.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.02
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one with MolForge

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Launch Full Analysis

Related Compounds

4-[(3S)-1-[(4-fluorophenyl)methyl]pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 136681420
2-piperidin-1-yl-4-[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 135963374
2-(3-methylpiperidin-1-yl)-4-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136671333
4-cyclopentyl-2-piperidin-1-yl-1H-pyrimidin-6-one
CID 136729575
2-(4-methoxyphenyl)-4-[1-[(2-methylsulfanylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766163
2-methyl-4-[(3R)-1-[(4-pyrrolidin-1-ylphenyl)methyl]pyrrolidin-3-yl]-1H-pyrimidin-6-one
CID 136763695
2-methoxy-5-(piperidin-1-ylmethyl)pyrimidine
CID 163258215
2-piperidin-1-yl-4-[(3S)-1-[(2,3,4-trimethoxyphenyl)methyl]piperidin-3-yl]-1H-pyrimidin-6-one
CID 136735481
2-methyl-4-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1H-pyrimidin-6-one
CID 136715602
1-[(6-methyl-3-pyridinyl)methyl]pyrrolidine-3-carboxylic acid
CID 104823895
4-[1-(5,6-dimethyl-1,2,4-triazin-3-yl)pyrrolidin-3-yl]-2-pyrrolidin-1-yl-1H-pyrimidin-6-one
CID 137248018
4-[(3S)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-3-yl]-2-methyl-1H-pyrimidin-6-one
CID 136735331

Frequently Asked Questions

What is the IUPAC name of methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one?
The IUPAC name of methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one (CID 158360030) is methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one.
What is the SMILES notation for methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one?
The canonical SMILES for methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one is C.COc1ncc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1.Cc1ccc(CN2CCC(c3cc(=O)[nH]c(N4CCCCC4)n3)CC2)cn1.
What is the InChIKey of methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one?
The InChIKey is GTIXAIHRBOGDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.C20H28N6O2.CH4/c1-16-5-6-17(14-22-16)15-25-11-7-18(8-12-25)19-13-20(27)24-21(23-19)26-9-3-2-4-10-26;1-28-20-21-12-15(13-22-20)14-25-9-5-16(6-10-25)17-11-18(27)24-19(23-17)26-7-3-2-4-8-26;/h5-6,13-14,18H,2-4,7-12,15H2,1H3,(H,23,24,27);11-13,16H,2-10,14H2,1H3,(H,23,24,27);1H4.
What are the key properties of methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one?
methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one has a molecular weight of 768.02 g/mol, XLogP of 5.42, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;4-[1-[(2-methoxypyrimidin-5-yl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one;4-[1-[(6-methyl-3-pyridinyl)methyl]piperidin-4-yl]-2-piperidin-1-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 158360030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).