2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide

C20H27N7O3 — CID 58014838

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N[C@H](C)CO)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-13(12-28)23-19-17(18(21)30)11-22-20(25-19)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)14(2)29/h3-6,11,13,28H,7-10,12H2,1-2H3,(H2,21,30)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyLJBRYSDQEXGEDY-CYBMUJFWSA-N
MW413.48 g/mol
LogP0.78
Rot. Bonds7

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide (PubChem CID 58014838) 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-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide
PubChem CID58014838
Molecular FormulaC20H27N7O3
Molecular Weight413.48 g/mol
Exact Mass413.22
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N[C@H](C)CO)n3)cc2)CC1
InChIInChI=1S/C20H27N7O3/c1-13(12-28)23-19-17(18(21)30)11-22-20(25-19)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)14(2)29/h3-6,11,13,28H,7-10,12H2,1-2H3,(H2,21,30)(H2,22,23,24,25)/t13-/m1/s1
InChIKeyLJBRYSDQEXGEDY-CYBMUJFWSA-N
XLogP0.78
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide (CID 58014838) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(N[C@H](C)CO)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is LJBRYSDQEXGEDY-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H27N7O3/c1-13(12-28)23-19-17(18(21)30)11-22-20(25-19)24-15-3-5-16(6-4-15)27-9-7-26(8-10-27)14(2)29/h3-6,11,13,28H,7-10,12H2,1-2H3,(H2,21,30)(H2,22,23,24,25)/t13-/m1/s1.
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 413.48 g/mol, XLogP of 0.78, 7 rotatable bonds, 4 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-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 58014838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).