N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide

C22H21N5O5 — CID 135955407

IUPACN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1OC
InChIInChI=1S/C22H21N5O5/c1-12-13(2)23-22(25-20(12)28)27-18(11-15(26-27)16-9-6-10-32-16)24-21(29)14-7-5-8-17(30-3)19(14)31-4/h5-11H,1-4H3,(H,24,29)(H,23,25,28)
InChIKeyXYMZMICMBOZGSY-UHFFFAOYSA-N
MW435.44 g/mol
LogP3.10
Rot. Bonds6

About N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide

N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide (PubChem CID 135955407) has the molecular formula C22H21N5O5 and a molecular weight of 435.44 g/mol. Its IUPAC name is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide.

Molecular Properties

Compound NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide
PubChem CID135955407
Molecular FormulaC22H21N5O5
Molecular Weight435.44 g/mol
Exact Mass435.15
IUPAC NameN-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide
SMILESCOc1cccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1OC
InChIInChI=1S/C22H21N5O5/c1-12-13(2)23-22(25-20(12)28)27-18(11-15(26-27)16-9-6-10-32-16)24-21(29)14-7-5-8-17(30-3)19(14)31-4/h5-11H,1-4H3,(H,24,29)(H,23,25,28)
InChIKeyXYMZMICMBOZGSY-UHFFFAOYSA-N
XLogP3.10
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide?
The IUPAC name of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide (CID 135955407) is N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide.
What is the SMILES notation for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide?
The canonical SMILES for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide is COc1cccc(C(=O)Nc2cc(-c3ccco3)nn2-c2nc(C)c(C)c(=O)[nH]2)c1OC.
What is the InChIKey of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide?
The InChIKey is XYMZMICMBOZGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O5/c1-12-13(2)23-22(25-20(12)28)27-18(11-15(26-27)16-9-6-10-32-16)24-21(29)14-7-5-8-17(30-3)19(14)31-4/h5-11H,1-4H3,(H,24,29)(H,23,25,28).
What are the key properties of N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide?
N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide has a molecular weight of 435.44 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)-3-(furan-2-yl)pyrazol-5-yl]-2,3-dimethoxybenzamide is sourced from PubChem (CID 135955407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).