N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide

C21H18N6O3 — CID 145360613

IUPACN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(C)=O)cc4)c3n2)cc1
InChIInChI=1S/C21H18N6O3/c1-13(28)24-14-3-7-16(8-4-14)27-19(29)12-22-18-11-23-21(26-20(18)27)25-15-5-9-17(30-2)10-6-15/h3-12H,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyZVJHKFBLOAIOQR-UHFFFAOYSA-N
MW402.41 g/mol
LogP2.89
Rot. Bonds5

About N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide

N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide (PubChem CID 145360613) has the molecular formula C21H18N6O3 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide
PubChem CID145360613
Molecular FormulaC21H18N6O3
Molecular Weight402.41 g/mol
Exact Mass402.14
IUPAC NameN-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide
SMILESCOc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(C)=O)cc4)c3n2)cc1
InChIInChI=1S/C21H18N6O3/c1-13(28)24-14-3-7-16(8-4-14)27-19(29)12-22-18-11-23-21(26-20(18)27)25-15-5-9-17(30-2)10-6-15/h3-12H,1-2H3,(H,24,28)(H,23,25,26)
InChIKeyZVJHKFBLOAIOQR-UHFFFAOYSA-N
XLogP2.89
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide?
The IUPAC name of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide (CID 145360613) is N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide is COc1ccc(Nc2ncc3ncc(=O)n(-c4ccc(NC(C)=O)cc4)c3n2)cc1.
What is the InChIKey of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide?
The InChIKey is ZVJHKFBLOAIOQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O3/c1-13(28)24-14-3-7-16(8-4-14)27-19(29)12-22-18-11-23-21(26-20(18)27)25-15-5-9-17(30-2)10-6-15/h3-12H,1-2H3,(H,24,28)(H,23,25,26).
What are the key properties of N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide?
N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide has a molecular weight of 402.41 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-methoxyanilino)-7-oxopteridin-8-yl]phenyl]acetamide is sourced from PubChem (CID 145360613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).