2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine

C20H34N4O — CID 133400462

IUPAC2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCC(CN3CCCC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C20H34N4O/c1-20(2,3)19-21-17(15-25-4)13-18(22-19)24-11-7-16(8-12-24)14-23-9-5-6-10-23/h13,16H,5-12,14-15H2,1-4H3
InChIKeyRWFOZDDHWSDOCJ-UHFFFAOYSA-N
MW346.52 g/mol
LogP3.23
Rot. Bonds5

About 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine

2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine (PubChem CID 133400462) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine.

Molecular Properties

Compound Name2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine
PubChem CID133400462
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine
SMILESCOCc1cc(N2CCC(CN3CCCC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C20H34N4O/c1-20(2,3)19-21-17(15-25-4)13-18(22-19)24-11-7-16(8-12-24)14-23-9-5-6-10-23/h13,16H,5-12,14-15H2,1-4H3
InChIKeyRWFOZDDHWSDOCJ-UHFFFAOYSA-N
XLogP3.23
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine?
The IUPAC name of 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine (CID 133400462) is 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine.
What is the SMILES notation for 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine?
The canonical SMILES for 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine is COCc1cc(N2CCC(CN3CCCC3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine?
The InChIKey is RWFOZDDHWSDOCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O/c1-20(2,3)19-21-17(15-25-4)13-18(22-19)24-11-7-16(8-12-24)14-23-9-5-6-10-23/h13,16H,5-12,14-15H2,1-4H3.
What are the key properties of 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine?
2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine has a molecular weight of 346.52 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine is sourced from PubChem (CID 133400462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).