ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine

C25H42N6S — CID 142549056

IUPACethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
SMILESCC.CC.CSc1nc(CN2CCCCC2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H30N6S.2C2H6/c1-25-11-13-26(14-12-25)20-15-17(23-21(24-20)28-2)16-27-10-6-4-8-19(27)18-7-3-5-9-22-18;2*1-2/h3,5,7,9,15,19H,4,6,8,10-14,16H2,1-2H3;2*1-2H3
InChIKeyZYCKYSSAOUWADU-UHFFFAOYSA-N
MW458.72 g/mol
LogP5.12
Rot. Bonds5

About ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine

ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine (PubChem CID 142549056) has the molecular formula C25H42N6S and a molecular weight of 458.72 g/mol. Its IUPAC name is ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine.

Molecular Properties

Compound Nameethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
PubChem CID142549056
Molecular FormulaC25H42N6S
Molecular Weight458.72 g/mol
Exact Mass458.32
IUPAC Nameethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine
SMILESCC.CC.CSc1nc(CN2CCCCC2c2ccccn2)cc(N2CCN(C)CC2)n1
InChIInChI=1S/C21H30N6S.2C2H6/c1-25-11-13-26(14-12-25)20-15-17(23-21(24-20)28-2)16-27-10-6-4-8-19(27)18-7-3-5-9-22-18;2*1-2/h3,5,7,9,15,19H,4,6,8,10-14,16H2,1-2H3;2*1-2H3
InChIKeyZYCKYSSAOUWADU-UHFFFAOYSA-N
XLogP5.12
TPSA48.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.72
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine?
The IUPAC name of ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine (CID 142549056) is ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine.
What is the SMILES notation for ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine?
The canonical SMILES for ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine is CC.CC.CSc1nc(CN2CCCCC2c2ccccn2)cc(N2CCN(C)CC2)n1.
What is the InChIKey of ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine?
The InChIKey is ZYCKYSSAOUWADU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6S.2C2H6/c1-25-11-13-26(14-12-25)20-15-17(23-21(24-20)28-2)16-27-10-6-4-8-19(27)18-7-3-5-9-22-18;2*1-2/h3,5,7,9,15,19H,4,6,8,10-14,16H2,1-2H3;2*1-2H3.
What are the key properties of ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine?
ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine has a molecular weight of 458.72 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(4-methylpiperazin-1-yl)-2-methylsulfanyl-6-[(2-pyridin-2-ylpiperidin-1-yl)methyl]pyrimidine is sourced from PubChem (CID 142549056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).