2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine

C19H33N5 — CID 171429388

IUPAC2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCC(CN3CCN(C(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C19H33N5/c1-16-13-20-18(21-14-16)23-7-5-17(6-8-23)15-22-9-11-24(12-10-22)19(2,3)4/h13-14,17H,5-12,15H2,1-4H3
InChIKeyXPRHWVQSOCKESR-UHFFFAOYSA-N
MW331.51 g/mol
LogP2.42
Rot. Bonds3

About 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine

2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine (PubChem CID 171429388) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine.

Molecular Properties

Compound Name2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
PubChem CID171429388
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine
SMILESCc1cnc(N2CCC(CN3CCN(C(C)(C)C)CC3)CC2)nc1
InChIInChI=1S/C19H33N5/c1-16-13-20-18(21-14-16)23-7-5-17(6-8-23)15-22-9-11-24(12-10-22)19(2,3)4/h13-14,17H,5-12,15H2,1-4H3
InChIKeyXPRHWVQSOCKESR-UHFFFAOYSA-N
XLogP2.42
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The IUPAC name of 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine (CID 171429388) is 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine.
What is the SMILES notation for 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The canonical SMILES for 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine is Cc1cnc(N2CCC(CN3CCN(C(C)(C)C)CC3)CC2)nc1.
What is the InChIKey of 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine?
The InChIKey is XPRHWVQSOCKESR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N5/c1-16-13-20-18(21-14-16)23-7-5-17(6-8-23)15-22-9-11-24(12-10-22)19(2,3)4/h13-14,17H,5-12,15H2,1-4H3.
What are the key properties of 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine?
2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine has a molecular weight of 331.51 g/mol, XLogP of 2.42, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-tert-butylpiperazin-1-yl)methyl]piperidin-1-yl]-5-methylpyrimidine is sourced from PubChem (CID 171429388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).