[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate

C23H25N5O3 — CID 123173461

IUPAC[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc4ccccc4n3)CC2)nc1C(N)=O
InChIInChI=1S/C23H25N5O3/c1-14-22(31-15(2)29)21(23(24)30)27-19(25-14)13-16-9-11-28(12-10-16)20-8-7-17-5-3-4-6-18(17)26-20/h3-8,16H,9-13H2,1-2H3,(H2,24,30)
InChIKeyKYTFOLOHUFHEHX-UHFFFAOYSA-N
MW419.49 g/mol
LogP2.82
Rot. Bonds5

About [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate

[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate (PubChem CID 123173461) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate.

Molecular Properties

Compound Name[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
PubChem CID123173461
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate
SMILESCC(=O)Oc1c(C)nc(CC2CCN(c3ccc4ccccc4n3)CC2)nc1C(N)=O
InChIInChI=1S/C23H25N5O3/c1-14-22(31-15(2)29)21(23(24)30)27-19(25-14)13-16-9-11-28(12-10-16)20-8-7-17-5-3-4-6-18(17)26-20/h3-8,16H,9-13H2,1-2H3,(H2,24,30)
InChIKeyKYTFOLOHUFHEHX-UHFFFAOYSA-N
XLogP2.82
TPSA111.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate?
The IUPAC name of [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate (CID 123173461) is [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate.
What is the SMILES notation for [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate?
The canonical SMILES for [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate is CC(=O)Oc1c(C)nc(CC2CCN(c3ccc4ccccc4n3)CC2)nc1C(N)=O.
What is the InChIKey of [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate?
The InChIKey is KYTFOLOHUFHEHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-14-22(31-15(2)29)21(23(24)30)27-19(25-14)13-16-9-11-28(12-10-16)20-8-7-17-5-3-4-6-18(17)26-20/h3-8,16H,9-13H2,1-2H3,(H2,24,30).
What are the key properties of [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate?
[4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate has a molecular weight of 419.49 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-carbamoyl-6-methyl-2-[(1-quinolin-2-ylpiperidin-4-yl)methyl]pyrimidin-5-yl] acetate is sourced from PubChem (CID 123173461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).