2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide

C20H27N7O3 — CID 58014881

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
SMILESCOCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C20H27N7O3/c1-14(28)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)29)19(25-20)22-7-12-30-2/h3-6,13H,7-12H2,1-2H3,(H2,21,29)(H2,22,23,24,25)
InChIKeyACHNIWMUTPBTEZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP1.05
Rot. Bonds8

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide (PubChem CID 58014881) has the molecular formula C20H27N7O3 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
PubChem CID58014881
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide
SMILESCOCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O
InChIInChI=1S/C20H27N7O3/c1-14(28)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)29)19(25-20)22-7-12-30-2/h3-6,13H,7-12H2,1-2H3,(H2,21,29)(H2,22,23,24,25)
InChIKeyACHNIWMUTPBTEZ-UHFFFAOYSA-N
XLogP1.05
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 51.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide (CID 58014881) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide is COCCNc1nc(Nc2ccc(N3CCN(C(C)=O)CC3)cc2)ncc1C(N)=O.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide?
The InChIKey is ACHNIWMUTPBTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-14(28)26-8-10-27(11-9-26)16-5-3-15(4-6-16)24-20-23-13-17(18(21)29)19(25-20)22-7-12-30-2/h3-6,13H,7-12H2,1-2H3,(H2,21,29)(H2,22,23,24,25).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 1.05, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(2-methoxyethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).