2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide

C28H28N4O3 — CID 122198615

IUPAC2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(Nc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c1-18-26(19(2)33)27(21-12-14-23(15-13-21)35-17-20-8-4-3-5-9-20)32-28(30-18)31-24-11-7-6-10-22(24)16-25(29)34/h3-15,27H,16-17H2,1-2H3,(H2,29,34)(H2,30,31,32)
InChIKeyPFHFEEAEYMYXEJ-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.27
Rot. Bonds8

About 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide

2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide (PubChem CID 122198615) has the molecular formula C28H28N4O3 and a molecular weight of 468.56 g/mol. Its IUPAC name is 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide.

Molecular Properties

Compound Name2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide
PubChem CID122198615
Molecular FormulaC28H28N4O3
Molecular Weight468.56 g/mol
Exact Mass468.22
IUPAC Name2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(Nc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C28H28N4O3/c1-18-26(19(2)33)27(21-12-14-23(15-13-21)35-17-20-8-4-3-5-9-20)32-28(30-18)31-24-11-7-6-10-22(24)16-25(29)34/h3-15,27H,16-17H2,1-2H3,(H2,29,34)(H2,30,31,32)
InChIKeyPFHFEEAEYMYXEJ-UHFFFAOYSA-N
XLogP4.27
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide?
The IUPAC name of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide (CID 122198615) is 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide.
What is the SMILES notation for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide?
The canonical SMILES for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide is CC(=O)C1=C(C)NC(Nc2ccccc2CC(N)=O)=NC1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide?
The InChIKey is PFHFEEAEYMYXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O3/c1-18-26(19(2)33)27(21-12-14-23(15-13-21)35-17-20-8-4-3-5-9-20)32-28(30-18)31-24-11-7-6-10-22(24)16-25(29)34/h3-15,27H,16-17H2,1-2H3,(H2,29,34)(H2,30,31,32).
What are the key properties of 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide?
2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide has a molecular weight of 468.56 g/mol, XLogP of 4.27, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[5-acetyl-6-methyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyrimidin-2-yl]amino]phenyl]acetamide is sourced from PubChem (CID 122198615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).