tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate

C15H24N4O3 — CID 171997599

IUPACtert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCOc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(20)19-7-5-6-18(8-9-19)12-10-13(21-4)17-11-16-12/h10-11H,5-9H2,1-4H3
InChIKeyVEVTYMBFXIHPQW-UHFFFAOYSA-N
MW308.38 g/mol
LogP1.93
Rot. Bonds2

About tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate (PubChem CID 171997599) has the molecular formula C15H24N4O3 and a molecular weight of 308.38 g/mol. Its IUPAC name is tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
PubChem CID171997599
Molecular FormulaC15H24N4O3
Molecular Weight308.38 g/mol
Exact Mass308.18
IUPAC Nametert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
SMILESCOc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ncn1
InChIInChI=1S/C15H24N4O3/c1-15(2,3)22-14(20)19-7-5-6-18(8-9-19)12-10-13(21-4)17-11-16-12/h10-11H,5-9H2,1-4H3
InChIKeyVEVTYMBFXIHPQW-UHFFFAOYSA-N
XLogP1.93
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 4-(6-tert-butylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126850013
tert-butyl 4-[6-(2,2,2-trifluoroethoxy)pyrimidin-4-yl]piperazine-1-carboxylate
CID 66747847
tert-butyl 4-(6-ethylpyrimidin-4-yl)piperazine-1-carboxylate
CID 86690166
tert-butyl 4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carboxylate
CID 70812514
tert-butyl 4-[6-(oxolan-3-yl)pyrimidin-4-yl]-1,4-diazepane-1-carboxylate
CID 126849871
tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl (2S)-4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 86331449
tert-butyl 4-(6-pentan-3-ylpyrimidin-4-yl)piperazine-1-carboxylate
CID 126849691
tert-butyl 4-(6-methoxypyrimidin-4-yl)-2-methylpiperazine-1-carboxylate
CID 66569758
tert-butyl 4-(4-cyano-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 75365577
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate (CID 171997599) is tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate is COc1cc(N2CCCN(C(=O)OC(C)(C)C)CC2)ncn1.
What is the InChIKey of tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is VEVTYMBFXIHPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O3/c1-15(2,3)22-14(20)19-7-5-6-18(8-9-19)12-10-13(21-4)17-11-16-12/h10-11H,5-9H2,1-4H3.
What are the key properties of tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 308.38 g/mol, XLogP of 1.93, 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-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171997599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).