tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

C18H28N4O3 — CID 126849871

IUPACtert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C3CCOC3)ncn2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-7-4-6-21(8-9-22)16-11-15(19-13-20-16)14-5-10-24-12-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeyCSQPKKKEIPKQAM-UHFFFAOYSA-N
MW348.45 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (PubChem CID 126849871) has the molecular formula C18H28N4O3 and a molecular weight of 348.45 g/mol. Its IUPAC name is tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
PubChem CID126849871
Molecular FormulaC18H28N4O3
Molecular Weight348.45 g/mol
Exact Mass348.22
IUPAC Nametert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(C3CCOC3)ncn2)CC1
InChIInChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-7-4-6-21(8-9-22)16-11-15(19-13-20-16)14-5-10-24-12-14/h11,13-14H,4-10,12H2,1-3H3
InChIKeyCSQPKKKEIPKQAM-UHFFFAOYSA-N
XLogP2.43
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl (3R)-3-methyl-4-[6-(oxan-4-yl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 126850150
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
1-[4-[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
CID 126451063
1-[4-[6-[(3S)-oxolan-3-yl]pyrimidin-4-yl]piperazin-1-yl]-2-phenoxyethanone
CID 126451064
1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-ol
CID 126848783
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
[1-[6-(oxolan-3-yl)pyrimidin-4-yl]piperidin-4-yl]methanol
CID 119064003
tert-butyl (3S)-4-(6-cyclobutylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849511
tert-butyl (3R)-4-(6-cyclopropylpyrimidin-4-yl)-3-methylpiperazine-1-carboxylate
CID 126849486
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate (CID 126849871) is tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(C3CCOC3)ncn2)CC1.
What is the InChIKey of tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
The InChIKey is CSQPKKKEIPKQAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3/c1-18(2,3)25-17(23)22-7-4-6-21(8-9-22)16-11-15(19-13-20-16)14-5-10-24-12-14/h11,13-14H,4-10,12H2,1-3H3.
What are the key properties of tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate has a molecular weight of 348.45 g/mol, XLogP of 2.43, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 126849871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).