methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate

C14H21ClN4O3 — CID 123948564

IUPACmethyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate
SMILESCOC(=O)CCCN1CCCOCCNc2nc(Cl)ncc21
InChIInChI=1S/C14H21ClN4O3/c1-21-12(20)4-2-6-19-7-3-8-22-9-5-16-13-11(19)10-17-14(15)18-13/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyKSBFKKWZYPNYLN-UHFFFAOYSA-N
MW328.80 g/mol
LogP1.72
Rot. Bonds4

About methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate

methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate (PubChem CID 123948564) has the molecular formula C14H21ClN4O3 and a molecular weight of 328.80 g/mol. Its IUPAC name is methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate
PubChem CID123948564
Molecular FormulaC14H21ClN4O3
Molecular Weight328.80 g/mol
Exact Mass328.13
IUPAC Namemethyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate
SMILESCOC(=O)CCCN1CCCOCCNc2nc(Cl)ncc21
InChIInChI=1S/C14H21ClN4O3/c1-21-12(20)4-2-6-19-7-3-8-22-9-5-16-13-11(19)10-17-14(15)18-13/h10H,2-9H2,1H3,(H,16,17,18)
InChIKeyKSBFKKWZYPNYLN-UHFFFAOYSA-N
XLogP1.72
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.80
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate with MolForge

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Related Compounds

methyl 4-(2-formylimidazol-1-yl)butanoate
CID 62223157
methyl 3-(2-chloropyrimidin-5-yl)propanoate
CID 146344248
methyl 4-(5-amino-2,3-dihydro-1,4-benzoxazin-4-yl)butanoate
CID 82345571
methyl 4-(azocan-1-yl)butanoate
CID 43377737
2-chloro-5-(2,2-difluoroethyl)-7,8,10,11-tetrahydro-6H-pyrimido[4,5-d][1,3,6]oxadiazonin-6-ol
CID 123707786
methyl 6-[16-(6-methoxy-6-oxohexanoyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]-6-oxohexanoate
CID 4584644
methyl 4-[(2-chloropyrimidin-5-yl)sulfonylamino]butanoate
CID 61249062
methyl 3-(5,6-dichloro-2,3-dihydrobenzimidazol-1-yl)propanoate
CID 70567515
methyl 4-(4-piperazin-1-ylphenoxy)butanoate
CID 115410755
methyl 4-[2-(2-methyltetrazol-5-yl)morpholin-4-yl]butanoate
CID 163312715
ethane;methyl 4-(4-methylpiperazin-1-yl)butanoate
CID 171562662
methyl 4-[methyl(pyrimidin-2-yl)amino]butanoate
CID 62006126

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate?
The IUPAC name of methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate (CID 123948564) is methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate.
What is the SMILES notation for methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate?
The canonical SMILES for methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate is COC(=O)CCCN1CCCOCCNc2nc(Cl)ncc21.
What is the InChIKey of methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate?
The InChIKey is KSBFKKWZYPNYLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN4O3/c1-21-12(20)4-2-6-19-7-3-8-22-9-5-16-13-11(19)10-17-14(15)18-13/h10H,2-9H2,1H3,(H,16,17,18).
What are the key properties of methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate?
methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate has a molecular weight of 328.80 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-chloro-6,7,8,10,11,12-hexahydropyrimido[4,5-e][1,4,7]oxadiazecin-5-yl)butanoate is sourced from PubChem (CID 123948564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).