2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

C25H34N8O4 — CID 178043589

IUPAC2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(c1ccnc(N)n1)[C@H]1CCOC1.Cc1ccc(OCCN(C)C(=O)Cn2cc(NC=O)cn2)cc1
InChIInChI=1S/C16H20N4O3.C9H14N4O/c1-13-3-5-15(6-4-13)23-8-7-19(2)16(22)11-20-10-14(9-18-20)17-12-21;1-13(7-3-5-14-6-7)8-2-4-11-9(10)12-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,17,21);2,4,7H,3,5-6H2,1H3,(H2,10,11,12)/t;7-/m.0/s1
InChIKeyQITOXXPMKLYAAR-ZLTKDMPESA-N
MW510.60 g/mol
LogP1.58
Rot. Bonds10

About 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine

2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (PubChem CID 178043589) has the molecular formula C25H34N8O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
PubChem CID178043589
Molecular FormulaC25H34N8O4
Molecular Weight510.60 g/mol
Exact Mass510.27
IUPAC Name2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine
SMILESCN(c1ccnc(N)n1)[C@H]1CCOC1.Cc1ccc(OCCN(C)C(=O)Cn2cc(NC=O)cn2)cc1
InChIInChI=1S/C16H20N4O3.C9H14N4O/c1-13-3-5-15(6-4-13)23-8-7-19(2)16(22)11-20-10-14(9-18-20)17-12-21;1-13(7-3-5-14-6-7)8-2-4-11-9(10)12-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,17,21);2,4,7H,3,5-6H2,1H3,(H2,10,11,12)/t;7-/m.0/s1
InChIKeyQITOXXPMKLYAAR-ZLTKDMPESA-N
XLogP1.58
TPSA140.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.60
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine (CID 178043589) is 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is CN(c1ccnc(N)n1)[C@H]1CCOC1.Cc1ccc(OCCN(C)C(=O)Cn2cc(NC=O)cn2)cc1.
What is the InChIKey of 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
The InChIKey is QITOXXPMKLYAAR-ZLTKDMPESA-N. The full InChI is InChI=1S/C16H20N4O3.C9H14N4O/c1-13-3-5-15(6-4-13)23-8-7-19(2)16(22)11-20-10-14(9-18-20)17-12-21;1-13(7-3-5-14-6-7)8-2-4-11-9(10)12-8/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,17,21);2,4,7H,3,5-6H2,1H3,(H2,10,11,12)/t;7-/m.0/s1.
What are the key properties of 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine?
2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine has a molecular weight of 510.60 g/mol, XLogP of 1.58, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formamidopyrazol-1-yl)-N-methyl-N-[2-(4-methylphenoxy)ethyl]acetamide;4-N-methyl-4-N-[(3S)-oxolan-3-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 178043589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).