1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane

C20H34N4O2 — CID 133402150

IUPAC1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
SMILESCOCc1cc(N2CCCN(C3CCOCC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C20H34N4O2/c1-20(2,3)19-21-16(15-25-4)14-18(22-19)24-9-5-8-23(10-11-24)17-6-12-26-13-7-17/h14,17H,5-13,15H2,1-4H3
InChIKeySLTLDIOGRPPLLT-UHFFFAOYSA-N
MW362.52 g/mol
LogP2.61
Rot. Bonds4

About 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane

1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane (PubChem CID 133402150) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
PubChem CID133402150
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Name1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane
SMILESCOCc1cc(N2CCCN(C3CCOCC3)CC2)nc(C(C)(C)C)n1
InChIInChI=1S/C20H34N4O2/c1-20(2,3)19-21-16(15-25-4)14-18(22-19)24-9-5-8-23(10-11-24)17-6-12-26-13-7-17/h14,17H,5-13,15H2,1-4H3
InChIKeySLTLDIOGRPPLLT-UHFFFAOYSA-N
XLogP2.61
TPSA50.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]pyrrolidin-3-yl]morpholine
CID 133402499
1-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-3-yl]azepane
CID 133401629
2-tert-butyl-4-(methoxymethyl)-6-(4-propan-2-ylpiperidin-1-yl)pyrimidine
CID 133402488
4-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-methylpyrrolidin-3-yl]morpholine
CID 133412209
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
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-2-methylpropan-2-ol
CID 133401089
3-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane
CID 133402713
2-[1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperidin-4-yl]-4-methyl-1,3-thiazole
CID 133400871
3-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]-1-phenylpyrrolidin-2-one
CID 133401831
1-[4-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]piperazin-1-yl]propan-1-one
CID 84589613

Frequently Asked Questions

What is the IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane?
The IUPAC name of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane (CID 133402150) is 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane?
The canonical SMILES for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane is COCc1cc(N2CCCN(C3CCOCC3)CC2)nc(C(C)(C)C)n1.
What is the InChIKey of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane?
The InChIKey is SLTLDIOGRPPLLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-20(2,3)19-21-16(15-25-4)14-18(22-19)24-9-5-8-23(10-11-24)17-6-12-26-13-7-17/h14,17H,5-13,15H2,1-4H3.
What are the key properties of 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane?
1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane has a molecular weight of 362.52 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-tert-butyl-6-(methoxymethyl)pyrimidin-4-yl]-4-(oxan-4-yl)-1,4-diazepane is sourced from PubChem (CID 133402150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).