2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide

C27H30N6O — CID 175172009

IUPAC2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide
SMILESCN(C)CCN(C)c1ccc(Nc2ncc(C(C(N)=O)c3cccc4ccccc34)cn2)cc1
InChIInChI=1S/C27H30N6O/c1-32(2)15-16-33(3)22-13-11-21(12-14-22)31-27-29-17-20(18-30-27)25(26(28)34)24-10-6-8-19-7-4-5-9-23(19)24/h4-14,17-18,25H,15-16H2,1-3H3,(H2,28,34)(H,29,30,31)
InChIKeyKZXCFJNBZCSGLO-UHFFFAOYSA-N
MW454.58 g/mol
LogP3.99
Rot. Bonds9

About 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide

2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide (PubChem CID 175172009) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide.

Molecular Properties

Compound Name2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide
PubChem CID175172009
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide
SMILESCN(C)CCN(C)c1ccc(Nc2ncc(C(C(N)=O)c3cccc4ccccc34)cn2)cc1
InChIInChI=1S/C27H30N6O/c1-32(2)15-16-33(3)22-13-11-21(12-14-22)31-27-29-17-20(18-30-27)25(26(28)34)24-10-6-8-19-7-4-5-9-23(19)24/h4-14,17-18,25H,15-16H2,1-3H3,(H2,28,34)(H,29,30,31)
InChIKeyKZXCFJNBZCSGLO-UHFFFAOYSA-N
XLogP3.99
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-anilino-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-ethynyl-8-methylpyrido[2,3-d]pyrimidin-7-one
CID 171546808
2-naphthalen-1-ylpropanehydrazide
CID 116843953
2-[4-[(3-amino-3-oxopropyl)-methylamino]anilino]-4-(cyclopropylamino)pyrimidine-5-carboxamide
CID 66792045
2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-8-phenyl-5-[2-tri(propan-2-yl)silylethynyl]pyrido[2,3-d]pyrimidin-7-one
CID 171547367
6-acetyl-2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]-5-methyl-8-(1-propan-2-ylcyclobutyl)pyrido[2,3-d]pyrimidin-7-one
CID 154967234
2-(methylamino)-2-naphthalen-1-ylacetamide
CID 60797146
(E)-1-[4-[2-(dimethylamino)ethyl-methylamino]phenyl]-3-quinolin-3-ylprop-2-en-1-one
CID 10473638
4-N-[2-(dimethylamino)ethyl]-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029041
2-[2-(dimethylamino)ethylamino]-2-naphthalen-1-ylacetic acid
CID 61001910
4-[[4-(dimethylamino)quinazolin-2-yl]amino]benzamide
CID 50944573
N-[4-[2-hydroxyethyl(methyl)amino]phenyl]-2-naphthalen-1-ylacetamide
CID 110930980
methyl 2-(dimethylamino)-2-naphthalen-1-ylacetate
CID 116857163

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide?
The IUPAC name of 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide (CID 175172009) is 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide.
What is the SMILES notation for 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide?
The canonical SMILES for 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide is CN(C)CCN(C)c1ccc(Nc2ncc(C(C(N)=O)c3cccc4ccccc34)cn2)cc1.
What is the InChIKey of 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide?
The InChIKey is KZXCFJNBZCSGLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N6O/c1-32(2)15-16-33(3)22-13-11-21(12-14-22)31-27-29-17-20(18-30-27)25(26(28)34)24-10-6-8-19-7-4-5-9-23(19)24/h4-14,17-18,25H,15-16H2,1-3H3,(H2,28,34)(H,29,30,31).
What are the key properties of 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide?
2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide has a molecular weight of 454.58 g/mol, XLogP of 3.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[2-(dimethylamino)ethyl-methylamino]anilino]pyrimidin-5-yl]-2-naphthalen-1-ylacetamide is sourced from PubChem (CID 175172009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).