N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

C28H35N7O3 — CID 22378889

IUPACN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1CN1CCN(CC(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N7O3/c1-21(36)29-12-13-30-25-18-26(33-28(32-25)22-8-4-3-5-9-22)31-27(37)20-35-16-14-34(15-17-35)19-23-10-6-7-11-24(23)38-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,36)(H2,30,31,32,33,37)
InChIKeyPPKGZHDPUDHYGG-UHFFFAOYSA-N
MW517.63 g/mol
LogP2.46
Rot. Bonds11

About N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide

N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (PubChem CID 22378889) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
PubChem CID22378889
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC NameN-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide
SMILESCOc1ccccc1CN1CCN(CC(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C28H35N7O3/c1-21(36)29-12-13-30-25-18-26(33-28(32-25)22-8-4-3-5-9-22)31-27(37)20-35-16-14-34(15-17-35)19-23-10-6-7-11-24(23)38-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,36)(H2,30,31,32,33,37)
InChIKeyPPKGZHDPUDHYGG-UHFFFAOYSA-N
XLogP2.46
TPSA111.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The IUPAC name of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide (CID 22378889) is N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is COc1ccccc1CN1CCN(CC(=O)Nc2cc(NCCNC(C)=O)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
The InChIKey is PPKGZHDPUDHYGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-21(36)29-12-13-30-25-18-26(33-28(32-25)22-8-4-3-5-9-22)31-27(37)20-35-16-14-34(15-17-35)19-23-10-6-7-11-24(23)38-2/h3-11,18H,12-17,19-20H2,1-2H3,(H,29,36)(H2,30,31,32,33,37).
What are the key properties of N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide?
N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 2.46, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-acetamidoethylamino)-2-phenylpyrimidin-4-yl]-2-[4-[(2-methoxyphenyl)methyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 22378889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).