4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine

C18H31N5 — CID 164632949

IUPAC4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC([C@H](C)N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C18H31N5/c1-14-15(2)19-13-20-18(14)23-7-5-17(6-8-23)16(3)22-11-9-21(4)10-12-22/h13,16-17H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyGSEBBAPUXPJCSH-INIZCTEOSA-N
MW317.48 g/mol
LogP1.95
Rot. Bonds3

About 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine

4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine (PubChem CID 164632949) has the molecular formula C18H31N5 and a molecular weight of 317.48 g/mol. Its IUPAC name is 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
PubChem CID164632949
Molecular FormulaC18H31N5
Molecular Weight317.48 g/mol
Exact Mass317.26
IUPAC Name4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine
SMILESCc1ncnc(N2CCC([C@H](C)N3CCN(C)CC3)CC2)c1C
InChIInChI=1S/C18H31N5/c1-14-15(2)19-13-20-18(14)23-7-5-17(6-8-23)16(3)22-11-9-21(4)10-12-22/h13,16-17H,5-12H2,1-4H3/t16-/m0/s1
InChIKeyGSEBBAPUXPJCSH-INIZCTEOSA-N
XLogP1.95
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine?
The IUPAC name of 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine (CID 164632949) is 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine.
What is the SMILES notation for 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine?
The canonical SMILES for 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine is Cc1ncnc(N2CCC([C@H](C)N3CCN(C)CC3)CC2)c1C.
What is the InChIKey of 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine?
The InChIKey is GSEBBAPUXPJCSH-INIZCTEOSA-N. The full InChI is InChI=1S/C18H31N5/c1-14-15(2)19-13-20-18(14)23-7-5-17(6-8-23)16(3)22-11-9-21(4)10-12-22/h13,16-17H,5-12H2,1-4H3/t16-/m0/s1.
What are the key properties of 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine?
4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine has a molecular weight of 317.48 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-6-[4-[(1S)-1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine is sourced from PubChem (CID 164632949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).