6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide

C26H25ClN4O5 — CID 171549295

IUPAC6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H25ClN4O5/c1-12(2)34-26-29-10-16(11-30-26)23-14(4)22(32)18-9-13(3)8-17(24(18)36-23)15(5)35-19-6-7-20(27)31-21(19)25(28)33/h6-12,15H,1-5H3,(H2,28,33)/t15-/m1/s1
InChIKeyIGBHPULSWFSEKS-OAHLLOKOSA-N
MW508.96 g/mol
LogP4.94
Rot. Bonds7

About 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide

6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide (PubChem CID 171549295) has the molecular formula C26H25ClN4O5 and a molecular weight of 508.96 g/mol. Its IUPAC name is 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide.

Molecular Properties

Compound Name6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide
PubChem CID171549295
Molecular FormulaC26H25ClN4O5
Molecular Weight508.96 g/mol
Exact Mass508.15
IUPAC Name6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C26H25ClN4O5/c1-12(2)34-26-29-10-16(11-30-26)23-14(4)22(32)18-9-13(3)8-17(24(18)36-23)15(5)35-19-6-7-20(27)31-21(19)25(28)33/h6-12,15H,1-5H3,(H2,28,33)/t15-/m1/s1
InChIKeyIGBHPULSWFSEKS-OAHLLOKOSA-N
XLogP4.94
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.96
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide?
The IUPAC name of 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide (CID 171549295) is 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide.
What is the SMILES notation for 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide?
The canonical SMILES for 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(Cl)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1.
What is the InChIKey of 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide?
The InChIKey is IGBHPULSWFSEKS-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H25ClN4O5/c1-12(2)34-26-29-10-16(11-30-26)23-14(4)22(32)18-9-13(3)8-17(24(18)36-23)15(5)35-19-6-7-20(27)31-21(19)25(28)33/h6-12,15H,1-5H3,(H2,28,33)/t15-/m1/s1.
What are the key properties of 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide?
6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide has a molecular weight of 508.96 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]pyridine-2-carboxamide is sourced from PubChem (CID 171549295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).