2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol

C72H85ClN12O6 — CID 158607156

IUPAC2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol
SMILESCn1c(Cl)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.OCCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/2C24H28N4O2.C14H21NO.C10H8ClN3O/c2*1-27-23(29)17-22(21-9-12-25-13-10-21)26-24(27)30-16-11-19-5-7-20(8-6-19)18-28-14-3-2-4-15-28;16-11-8-13-4-6-14(7-5-13)12-15-9-2-1-3-10-15;1-14-9(15)6-8(13-10(14)11)7-2-4-12-5-3-7/h2*5-10,12-13,17H,2-4,11,14-16,18H2,1H3;4-7,16H,1-3,8-12H2;2-6H,1H3
InChIKeyHWJJSXYCZBTVEL-UHFFFAOYSA-N
MW1250.00 g/mol
LogP10.60
Rot. Bonds19

About 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol

2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol (PubChem CID 158607156) has the molecular formula C72H85ClN12O6 and a molecular weight of 1250.00 g/mol. Its IUPAC name is 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol.

Molecular Properties

Compound Name2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol
PubChem CID158607156
Molecular FormulaC72H85ClN12O6
Molecular Weight1250.00 g/mol
Exact Mass1248.64
IUPAC Name2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol
SMILESCn1c(Cl)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.OCCc1ccc(CN2CCCCC2)cc1
InChIInChI=1S/2C24H28N4O2.C14H21NO.C10H8ClN3O/c2*1-27-23(29)17-22(21-9-12-25-13-10-21)26-24(27)30-16-11-19-5-7-20(8-6-19)18-28-14-3-2-4-15-28;16-11-8-13-4-6-14(7-5-13)12-15-9-2-1-3-10-15;1-14-9(15)6-8(13-10(14)11)7-2-4-12-5-3-7/h2*5-10,12-13,17H,2-4,11,14-16,18H2,1H3;4-7,16H,1-3,8-12H2;2-6H,1H3
InChIKeyHWJJSXYCZBTVEL-UHFFFAOYSA-N
XLogP10.60
TPSA191.75 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001250.00
LogP ≤ 510.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Analyze 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol?
The IUPAC name of 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol (CID 158607156) is 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol.
What is the SMILES notation for 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol?
The canonical SMILES for 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol is Cn1c(Cl)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.Cn1c(OCCc2ccc(CN3CCCCC3)cc2)nc(-c2ccncc2)cc1=O.OCCc1ccc(CN2CCCCC2)cc1.
What is the InChIKey of 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol?
The InChIKey is HWJJSXYCZBTVEL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H28N4O2.C14H21NO.C10H8ClN3O/c2*1-27-23(29)17-22(21-9-12-25-13-10-21)26-24(27)30-16-11-19-5-7-20(8-6-19)18-28-14-3-2-4-15-28;16-11-8-13-4-6-14(7-5-13)12-15-9-2-1-3-10-15;1-14-9(15)6-8(13-10(14)11)7-2-4-12-5-3-7/h2*5-10,12-13,17H,2-4,11,14-16,18H2,1H3;4-7,16H,1-3,8-12H2;2-6H,1H3.
What are the key properties of 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol?
2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol has a molecular weight of 1250.00 g/mol, XLogP of 10.60, 19 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-methyl-6-pyridin-4-ylpyrimidin-4-one;bis(3-methyl-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethoxy]-6-pyridin-4-ylpyrimidin-4-one);2-[4-(piperidin-1-ylmethyl)phenyl]ethanol is sourced from PubChem (CID 158607156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).