N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide

C22H24ClN5O2 — CID 142039651

IUPACN-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
SMILESCc1cccc(CNc2nc(CO)cc(NCC(=O)NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C22H24ClN5O2/c1-15-3-2-4-17(9-15)12-26-22-27-19(14-29)10-20(28-22)24-13-21(30)25-11-16-5-7-18(23)8-6-16/h2-10,29H,11-14H2,1H3,(H,25,30)(H2,24,26,27,28)
InChIKeyFDXDHFJLPVWQPU-UHFFFAOYSA-N
MW425.92 g/mol
LogP3.27
Rot. Bonds9

About N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide

N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide (PubChem CID 142039651) has the molecular formula C22H24ClN5O2 and a molecular weight of 425.92 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
PubChem CID142039651
Molecular FormulaC22H24ClN5O2
Molecular Weight425.92 g/mol
Exact Mass425.16
IUPAC NameN-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
SMILESCc1cccc(CNc2nc(CO)cc(NCC(=O)NCc3ccc(Cl)cc3)n2)c1
InChIInChI=1S/C22H24ClN5O2/c1-15-3-2-4-17(9-15)12-26-22-27-19(14-29)10-20(28-22)24-13-21(30)25-11-16-5-7-18(23)8-6-16/h2-10,29H,11-14H2,1H3,(H,25,30)(H2,24,26,27,28)
InChIKeyFDXDHFJLPVWQPU-UHFFFAOYSA-N
XLogP3.27
TPSA99.17 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.92
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylamino]acetamide
CID 108996725
N-[(4-chlorophenyl)methyl]-2-(3-methylanilino)acetamide
CID 51178267
2-[(4-chlorophenyl)methylamino]-N-[(3-methylphenyl)methyl]pyrimidine-4-carboxamide
CID 109304314
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
2-N-[2-(4-chlorophenyl)ethyl]-6-methyl-4-N-[(3-methylphenyl)methyl]pyrimidine-2,4-diamine
CID 112916089
2-[(4-chlorophenyl)sulfonylamino]-N-[(3-methylphenyl)methyl]acetamide
CID 112992196
2-(3,4-difluoroanilino)-N-[(3-methylphenyl)methyl]acetamide
CID 108997018
2-(methylamino)-N-[(3-methylphenyl)methyl]acetamide
CID 60913954
N-[(3-methylphenyl)methyl]-2-(2,4,6-trimethylanilino)acetamide
CID 108996939
N-[(4-chlorophenyl)methyl]-3-methylbenzamide
CID 966012
N-(4-chlorophenyl)-6-methyl-2-[(3-methylphenyl)methylamino]pyrimidine-4-carboxamide
CID 109327627
3-chloro-N-[2-[(3-methylphenyl)methylamino]-2-oxoethyl]benzamide
CID 38294554

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide (CID 142039651) is N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide is Cc1cccc(CNc2nc(CO)cc(NCC(=O)NCc3ccc(Cl)cc3)n2)c1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
The InChIKey is FDXDHFJLPVWQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O2/c1-15-3-2-4-17(9-15)12-26-22-27-19(14-29)10-20(28-22)24-13-21(30)25-11-16-5-7-18(23)8-6-16/h2-10,29H,11-14H2,1H3,(H,25,30)(H2,24,26,27,28).
What are the key properties of N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide?
N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide has a molecular weight of 425.92 g/mol, XLogP of 3.27, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide is sourced from PubChem (CID 142039651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).