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

C27H28N4O5 — CID 171549452

IUPAC3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(C)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H28N4O5/c1-13(2)34-27-29-11-18(12-30-27)24-16(5)23(32)20-10-14(3)9-19(25(20)36-24)17(6)35-21-8-7-15(4)31-22(21)26(28)33/h7-13,17H,1-6H3,(H2,28,33)/t17-/m1/s1
InChIKeyTXBZPUSARVYUDT-QGZVFWFLSA-N
MW488.54 g/mol
LogP4.60
Rot. Bonds7

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

3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide (PubChem CID 171549452) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide
PubChem CID171549452
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide
SMILESCc1cc([C@@H](C)Oc2ccc(C)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1
InChIInChI=1S/C27H28N4O5/c1-13(2)34-27-29-11-18(12-30-27)24-16(5)23(32)20-10-14(3)9-19(25(20)36-24)17(6)35-21-8-7-15(4)31-22(21)26(28)33/h7-13,17H,1-6H3,(H2,28,33)/t17-/m1/s1
InChIKeyTXBZPUSARVYUDT-QGZVFWFLSA-N
XLogP4.60
TPSA130.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide?
The IUPAC name of 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide (CID 171549452) is 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide?
The canonical SMILES for 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide is Cc1cc([C@@H](C)Oc2ccc(C)nc2C(N)=O)c2oc(-c3cnc(OC(C)C)nc3)c(C)c(=O)c2c1.
What is the InChIKey of 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide?
The InChIKey is TXBZPUSARVYUDT-QGZVFWFLSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-13(2)34-27-29-11-18(12-30-27)24-16(5)23(32)20-10-14(3)9-19(25(20)36-24)17(6)35-21-8-7-15(4)31-22(21)26(28)33/h7-13,17H,1-6H3,(H2,28,33)/t17-/m1/s1.
What are the key properties of 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide?
3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide has a molecular weight of 488.54 g/mol, XLogP of 4.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[3,6-dimethyl-4-oxo-2-(2-propan-2-yloxypyrimidin-5-yl)chromen-8-yl]ethoxy]-6-methylpyridine-2-carboxamide is sourced from PubChem (CID 171549452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).