2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide

C21H21N5O3 — CID 159634917

IUPAC2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1Cc1ncc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C21H21N5O3/c1-13(27)24-16-8-9-18(29-2)14(10-16)11-19-23-12-17(20(22)28)21(26-19)25-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H2,22,28)(H,24,27)(H,23,25,26)
InChIKeyMPPQAKGQYQWFBG-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.88
Rot. Bonds7

About 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide

2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide (PubChem CID 159634917) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide
PubChem CID159634917
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide
SMILESCOc1ccc(NC(C)=O)cc1Cc1ncc(C(N)=O)c(Nc2ccccc2)n1
InChIInChI=1S/C21H21N5O3/c1-13(27)24-16-8-9-18(29-2)14(10-16)11-19-23-12-17(20(22)28)21(26-19)25-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H2,22,28)(H,24,27)(H,23,25,26)
InChIKeyMPPQAKGQYQWFBG-UHFFFAOYSA-N
XLogP2.88
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide?
The IUPAC name of 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide (CID 159634917) is 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide?
The canonical SMILES for 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide is COc1ccc(NC(C)=O)cc1Cc1ncc(C(N)=O)c(Nc2ccccc2)n1.
What is the InChIKey of 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide?
The InChIKey is MPPQAKGQYQWFBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-13(27)24-16-8-9-18(29-2)14(10-16)11-19-23-12-17(20(22)28)21(26-19)25-15-6-4-3-5-7-15/h3-10,12H,11H2,1-2H3,(H2,22,28)(H,24,27)(H,23,25,26).
What are the key properties of 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide?
2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-acetamido-2-methoxyphenyl)methyl]-4-anilinopyrimidine-5-carboxamide is sourced from PubChem (CID 159634917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).