N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

C20H22N4O4 — CID 121120898

IUPACN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ncn(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)c1C
InChIInChI=1S/C20H22N4O4/c1-13-14(2)22-12-23(18(13)26)11-9-21-17(25)8-5-10-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,21,25)
InChIKeyWHXJISSLGQKELF-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.05
Rot. Bonds7

About N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide

N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (PubChem CID 121120898) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.

Molecular Properties

Compound NameN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
PubChem CID121120898
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC NameN-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide
SMILESCc1ncn(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)c1C
InChIInChI=1S/C20H22N4O4/c1-13-14(2)22-12-23(18(13)26)11-9-21-17(25)8-5-10-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,21,25)
InChIKeyWHXJISSLGQKELF-UHFFFAOYSA-N
XLogP1.05
TPSA101.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The IUPAC name of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide (CID 121120898) is N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide.
What is the SMILES notation for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The canonical SMILES for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is Cc1ncn(CCNC(=O)CCCN2C(=O)c3ccccc3C2=O)c(=O)c1C.
What is the InChIKey of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
The InChIKey is WHXJISSLGQKELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-14(2)22-12-23(18(13)26)11-9-21-17(25)8-5-10-24-19(27)15-6-3-4-7-16(15)20(24)28/h3-4,6-7,12H,5,8-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide?
N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide has a molecular weight of 382.42 g/mol, XLogP of 1.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,5-dimethyl-6-oxopyrimidin-1-yl)ethyl]-4-(1,3-dioxoisoindol-2-yl)butanamide is sourced from PubChem (CID 121120898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).