3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

C18H30N4O — CID 133402713

IUPAC3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCc1cc(N2CCC3CCC(C2)N3C)nc(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O/c1-18(2,3)17-19-13(12-23-5)10-16(20-17)22-9-8-14-6-7-15(11-22)21(14)4/h10,14-15H,6-9,11-12H2,1-5H3
InChIKeyKRQVWPNKBZWUEF-UHFFFAOYSA-N
MW318.47 g/mol
LogP2.59
Rot. Bonds3

About 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane

3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 133402713) has the molecular formula C18H30N4O and a molecular weight of 318.47 g/mol. Its IUPAC name is 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
PubChem CID133402713
Molecular FormulaC18H30N4O
Molecular Weight318.47 g/mol
Exact Mass318.24
IUPAC Name3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
SMILESCOCc1cc(N2CCC3CCC(C2)N3C)nc(C(C)(C)C)n1
InChIInChI=1S/C18H30N4O/c1-18(2,3)17-19-13(12-23-5)10-16(20-17)22-9-8-14-6-7-15(11-22)21(14)4/h10,14-15H,6-9,11-12H2,1-5H3
InChIKeyKRQVWPNKBZWUEF-UHFFFAOYSA-N
XLogP2.59
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]morpholine
CID 133402499
2-tert-butyl-4-(methoxymethyl)-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 133402488
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
CID 133401629
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]pyrrolidin-2-one
CID 133401351
2-tert-butyl-4-[3-(ethoxymethyl)piperidin-1-yl]-6-(methoxymethyl)pyrimidine
CID 75431426
2-tert-butyl-4-(methoxymethyl)-6-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]pyrimidine
CID 133400462
4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-2-methyl-1,4-thiazinane 1,1-dioxide
CID 133402092
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 133401089
4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-yl]morpholine
CID 133412209
2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1,3-thiazole
CID 133400871
N-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-N-methylpyridazin-3-amine
CID 133401370
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
CID 133402150

Frequently Asked Questions

What is the IUPAC name of 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane (CID 133402713) is 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is COCc1cc(N2CCC3CCC(C2)N3C)nc(C(C)(C)C)n1.
What is the InChIKey of 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is KRQVWPNKBZWUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O/c1-18(2,3)17-19-13(12-23-5)10-16(20-17)22-9-8-14-6-7-15(11-22)21(14)4/h10,14-15H,6-9,11-12H2,1-5H3.
What are the key properties of 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane?
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 318.47 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 133402713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).