N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide

C20H13ClN4O3 — CID 11188537

IUPACN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccn1
InChIInChI=1S/C20H13ClN4O3/c21-13-6-7-16(24-18(26)17-22-8-3-9-23-17)12(10-13)11-25-19(27)14-4-1-2-5-15(14)20(25)28/h1-10H,11H2,(H,24,26)
InChIKeyDUGNCJWJJGAZFI-UHFFFAOYSA-N
MW392.80 g/mol
LogP3.18
Rot. Bonds4

About N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide

N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide (PubChem CID 11188537) has the molecular formula C20H13ClN4O3 and a molecular weight of 392.80 g/mol. Its IUPAC name is N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide
PubChem CID11188537
Molecular FormulaC20H13ClN4O3
Molecular Weight392.80 g/mol
Exact Mass392.07
IUPAC NameN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccn1
InChIInChI=1S/C20H13ClN4O3/c21-13-6-7-16(24-18(26)17-22-8-3-9-23-17)12(10-13)11-25-19(27)14-4-1-2-5-15(14)20(25)28/h1-10H,11H2,(H,24,26)
InChIKeyDUGNCJWJJGAZFI-UHFFFAOYSA-N
XLogP3.18
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.80
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide (CID 11188537) is N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide is O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1ncccn1.
What is the InChIKey of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide?
The InChIKey is DUGNCJWJJGAZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClN4O3/c21-13-6-7-16(24-18(26)17-22-8-3-9-23-17)12(10-13)11-25-19(27)14-4-1-2-5-15(14)20(25)28/h1-10H,11H2,(H,24,26).
What are the key properties of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide?
N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide has a molecular weight of 392.80 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]pyrimidine-2-carboxamide is sourced from PubChem (CID 11188537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).