4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate

C25H34Cl2N4O6 — CID 159152951

IUPAC4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C1(O)CCOCC1.Nc1cnc(Cl)cc1C1(O)CCOCC1
InChIInChI=1S/C15H21ClN2O4.C10H13ClN2O2/c1-14(2,3)22-13(19)18-11-9-17-12(16)8-10(11)15(20)4-6-21-7-5-15;11-9-5-7(8(12)6-13-9)10(14)1-3-15-4-2-10/h8-9,20H,4-7H2,1-3H3,(H,18,19);5-6,14H,1-4,12H2
InChIKeyKJNNMKYVBBJBPJ-UHFFFAOYSA-N
MW557.48 g/mol
LogP4.40
Rot. Bonds3

About 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate

4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate (PubChem CID 159152951) has the molecular formula C25H34Cl2N4O6 and a molecular weight of 557.48 g/mol. Its IUPAC name is 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate.

Molecular Properties

Compound Name4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
PubChem CID159152951
Molecular FormulaC25H34Cl2N4O6
Molecular Weight557.48 g/mol
Exact Mass556.19
IUPAC Name4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cnc(Cl)cc1C1(O)CCOCC1.Nc1cnc(Cl)cc1C1(O)CCOCC1
InChIInChI=1S/C15H21ClN2O4.C10H13ClN2O2/c1-14(2,3)22-13(19)18-11-9-17-12(16)8-10(11)15(20)4-6-21-7-5-15;11-9-5-7(8(12)6-13-9)10(14)1-3-15-4-2-10/h8-9,20H,4-7H2,1-3H3,(H,18,19);5-6,14H,1-4,12H2
InChIKeyKJNNMKYVBBJBPJ-UHFFFAOYSA-N
XLogP4.40
TPSA149.05 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.48
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[6-chloro-4-(hydroxymethyl)-3-pyridinyl]carbamate
CID 131744150
tert-butyl N-(6-chloro-4-formyl-3-pyridinyl)carbamate
CID 58524401
tert-butyl N-[6-chloro-4-[cyclopropyl(hydroxy)methyl]-3-pyridinyl]carbamate
CID 118072382
tert-butyl N-[2-methoxy-5-(8-oxa-2-azaspiro[4.5]decan-2-yl)-3-pyridinyl]carbamate
CID 146200706
tert-butyl N-[4-[(5-amino-2-chloro-4-pyridinyl)amino]cyclohexyl]carbamate
CID 163220169
tert-butyl N-[2-chloro-5-(1-hydroxycyclopropyl)phenyl]carbamate
CID 117117411
tert-butyl N-[6-chloro-4-(1-hydroxypropyl)-3-pyridinyl]carbamate;tert-butyl N-(6-chloro-4-propanoyl-3-pyridinyl)carbamate
CID 159317844
tert-butyl N-(4-aminopyrimidin-5-yl)carbamate
CID 45092116
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591
tert-butyl N-(4-bromo-2-pyridinyl)carbamate;tert-butyl N-[4-(3-hydroxyoxolan-3-yl)-2-pyridinyl]carbamate
CID 167574530
tert-butyl N-(2-amino-5-chloro-4-methylphenyl)carbamate
CID 69489430
CID 89120768
CID 89120768

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate?
The IUPAC name of 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate (CID 159152951) is 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate.
What is the SMILES notation for 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate?
The canonical SMILES for 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1cnc(Cl)cc1C1(O)CCOCC1.Nc1cnc(Cl)cc1C1(O)CCOCC1.
What is the InChIKey of 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate?
The InChIKey is KJNNMKYVBBJBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O4.C10H13ClN2O2/c1-14(2,3)22-13(19)18-11-9-17-12(16)8-10(11)15(20)4-6-21-7-5-15;11-9-5-7(8(12)6-13-9)10(14)1-3-15-4-2-10/h8-9,20H,4-7H2,1-3H3,(H,18,19);5-6,14H,1-4,12H2.
What are the key properties of 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate?
4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate has a molecular weight of 557.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-2-chloro-4-pyridinyl)oxan-4-ol;tert-butyl N-[6-chloro-4-(4-hydroxyoxan-4-yl)-3-pyridinyl]carbamate is sourced from PubChem (CID 159152951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).