ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine

C27H36N6OS — CID 142990974

IUPACethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine
SMILESCC.CSc1cccc(-c2cc(N3CCN(c4ncccc4C)CC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C25H30N6OS.C2H6/c1-19-5-4-8-26-24(19)30-11-9-29(10-12-30)23-18-22(20-6-3-7-21(17-20)33-2)27-25(28-23)31-13-15-32-16-14-31;1-2/h3-8,17-18H,9-16H2,1-2H3;1-2H3
InChIKeyKGIRAFFYOLSOOX-UHFFFAOYSA-N
MW492.69 g/mol
LogP4.76
Rot. Bonds5

About ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine

ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine (PubChem CID 142990974) has the molecular formula C27H36N6OS and a molecular weight of 492.69 g/mol. Its IUPAC name is ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Nameethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine
PubChem CID142990974
Molecular FormulaC27H36N6OS
Molecular Weight492.69 g/mol
Exact Mass492.27
IUPAC Nameethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine
SMILESCC.CSc1cccc(-c2cc(N3CCN(c4ncccc4C)CC3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C25H30N6OS.C2H6/c1-19-5-4-8-26-24(19)30-11-9-29(10-12-30)23-18-22(20-6-3-7-21(17-20)33-2)27-25(28-23)31-13-15-32-16-14-31;1-2/h3-8,17-18H,9-16H2,1-2H3;1-2H3
InChIKeyKGIRAFFYOLSOOX-UHFFFAOYSA-N
XLogP4.76
TPSA57.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.69
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine?
The IUPAC name of ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine (CID 142990974) is ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine?
The canonical SMILES for ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine is CC.CSc1cccc(-c2cc(N3CCN(c4ncccc4C)CC3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine?
The InChIKey is KGIRAFFYOLSOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6OS.C2H6/c1-19-5-4-8-26-24(19)30-11-9-29(10-12-30)23-18-22(20-6-3-7-21(17-20)33-2)27-25(28-23)31-13-15-32-16-14-31;1-2/h3-8,17-18H,9-16H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine?
ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine has a molecular weight of 492.69 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[4-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]-6-(3-methylsulfanylphenyl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 142990974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).