methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate

C18H29N5O2 — CID 70752764

IUPACmethyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(C(C)N3CCN(C)CC3)CC2)ncn1
InChIInChI=1S/C18H29N5O2/c1-14(22-10-8-21(2)9-11-22)15-4-6-23(7-5-15)17-12-16(18(24)25-3)19-13-20-17/h12-15H,4-11H2,1-3H3
InChIKeySIPFWZNGDMBPSR-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.12
Rot. Bonds4

About methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate

methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate (PubChem CID 70752764) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate
PubChem CID70752764
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Namemethyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N2CCC(C(C)N3CCN(C)CC3)CC2)ncn1
InChIInChI=1S/C18H29N5O2/c1-14(22-10-8-21(2)9-11-22)15-4-6-23(7-5-15)17-12-16(18(24)25-3)19-13-20-17/h12-15H,4-11H2,1-3H3
InChIKeySIPFWZNGDMBPSR-UHFFFAOYSA-N
XLogP1.12
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate (CID 70752764) is methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate is COC(=O)c1cc(N2CCC(C(C)N3CCN(C)CC3)CC2)ncn1.
What is the InChIKey of methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate?
The InChIKey is SIPFWZNGDMBPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-14(22-10-8-21(2)9-11-22)15-4-6-23(7-5-15)17-12-16(18(24)25-3)19-13-20-17/h12-15H,4-11H2,1-3H3.
What are the key properties of methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate?
methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate has a molecular weight of 347.46 g/mol, XLogP of 1.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[1-(4-methylpiperazin-1-yl)ethyl]piperidin-1-yl]pyrimidine-4-carboxylate is sourced from PubChem (CID 70752764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).