2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide

C20H20ClN5O — CID 136517935

IUPAC2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide
SMILESNc1nc(Cl)cc(NC(Cc2ccccc2)C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H20ClN5O/c21-17-12-18(26-20(22)25-17)24-16(11-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,23,27)(H3,22,24,25,26)
InChIKeyXQLMCQNQZVVFAX-UHFFFAOYSA-N
MW381.87 g/mol
LogP3.05
Rot. Bonds7

About 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide

2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide (PubChem CID 136517935) has the molecular formula C20H20ClN5O and a molecular weight of 381.87 g/mol. Its IUPAC name is 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide
PubChem CID136517935
Molecular FormulaC20H20ClN5O
Molecular Weight381.87 g/mol
Exact Mass381.14
IUPAC Name2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide
SMILESNc1nc(Cl)cc(NC(Cc2ccccc2)C(=O)NCc2ccccc2)n1
InChIInChI=1S/C20H20ClN5O/c21-17-12-18(26-20(22)25-17)24-16(11-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,23,27)(H3,22,24,25,26)
InChIKeyXQLMCQNQZVVFAX-UHFFFAOYSA-N
XLogP3.05
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-phenylpropanamide
CID 91638983
4-(2-benzylhydrazinyl)-6-chloropyrimidin-2-amine
CID 88594326
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
N-[1-[(4-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 43010106
4-[[(2-amino-6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 18388121
N-[(2S)-1-[(3-chlorophenyl)methylamino]-1-oxo-3-phenylpropan-2-yl]benzamide
CID 7478462
N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 17475548
(2R)-2-[(2-acetamidoacetyl)amino]-N-benzyl-3-phenylpropanamide
CID 101192058
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528066
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823
[(2S)-2-(benzylamino)-3-phenylpropanoyl] (2S)-2-(benzylamino)-3-phenylpropanoate
CID 140618635
benzyl N-[1-(benzylamino)-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 56694181

Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide?
The IUPAC name of 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide (CID 136517935) is 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide.
What is the SMILES notation for 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide?
The canonical SMILES for 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide is Nc1nc(Cl)cc(NC(Cc2ccccc2)C(=O)NCc2ccccc2)n1.
What is the InChIKey of 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide?
The InChIKey is XQLMCQNQZVVFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O/c21-17-12-18(26-20(22)25-17)24-16(11-14-7-3-1-4-8-14)19(27)23-13-15-9-5-2-6-10-15/h1-10,12,16H,11,13H2,(H,23,27)(H3,22,24,25,26).
What are the key properties of 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide?
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide has a molecular weight of 381.87 g/mol, XLogP of 3.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-chloropyrimidin-4-yl)amino]-N-benzyl-3-phenylpropanamide is sourced from PubChem (CID 136517935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).