tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate

C18H24N4O3 — CID 171130199

IUPACtert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)21-9-6-8-20(11-12-21)15-13-16(23)22-10-5-4-7-14(22)19-15/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3
InChIKeySTSCEYZMTPTZBN-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.14
Rot. Bonds1

About tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate (PubChem CID 171130199) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
PubChem CID171130199
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Nametert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(c2cc(=O)n3ccccc3n2)CC1
InChIInChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)21-9-6-8-20(11-12-21)15-13-16(23)22-10-5-4-7-14(22)19-15/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3
InChIKeySTSCEYZMTPTZBN-UHFFFAOYSA-N
XLogP2.14
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2-chloro-6-pyrrolidin-1-ylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 166460288
tert-butyl 4-[6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]piperazine-1-carboxylate
CID 66693151
tert-butyl 4-(6-bromo-2-ethylpyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 104933625
6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]pyridine-3-carboxylic acid
CID 2771843
2-(1,4-diazepan-1-yl)pyrido[1,2-a]pyrimidin-4-one
CID 82276271
tert-butyl 4-[4,6-bis[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]-1,3,5-triazin-2-yl]-1,4-diazepane-1-carboxylate
CID 90317962
tert-butyl 4-(3-pyrrolidin-1-ylphenyl)-1,4-diazepane-1-carboxylate
CID 163229877
2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]pyrido[1,2-a]pyrimidin-4-one
CID 42895178
tert-butyl 4-(5-amino-6-methyl-2-pyridinyl)-1,4-diazepane-1-carboxylate
CID 93206779
tert-butyl 4-[4-(aminomethyl)-6-methyl-2-pyridinyl]-1,4-diazepane-1-carboxylate
CID 104969562
tert-butyl 4-(6-methoxypyrimidin-4-yl)-1,4-diazepane-1-carboxylate
CID 171997599
tert-butyl 4-(6-pyrrolidin-1-yl-3-pyridinyl)-1,4-diazepane-1-carboxylate
CID 22478457

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate (CID 171130199) is tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(c2cc(=O)n3ccccc3n2)CC1.
What is the InChIKey of tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
The InChIKey is STSCEYZMTPTZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-18(2,3)25-17(24)21-9-6-8-20(11-12-21)15-13-16(23)22-10-5-4-7-14(22)19-15/h4-5,7,10,13H,6,8-9,11-12H2,1-3H3.
What are the key properties of tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate has a molecular weight of 344.42 g/mol, XLogP of 2.14, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-oxopyrido[1,2-a]pyrimidin-2-yl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 171130199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).