(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium

C23H32N5OY- — CID 59414120

IUPAC(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium
SMILESC[CH-]NC(=O)[C@H](CC1CCCCC1)Nc1ccnc(N(C)Cc2ccccc2)n1.[Y]
InChIInChI=1S/C23H32N5O.Y/c1-3-24-22(29)20(16-18-10-6-4-7-11-18)26-21-14-15-25-23(27-21)28(2)17-19-12-8-5-9-13-19;/h3,5,8-9,12-15,18,20H,4,6-7,10-11,16-17H2,1-2H3,(H,24,29)(H,25,26,27);/q-1;/t20-;/m0./s1
InChIKeyXHHKPZSKHGMPOL-BDQAORGHSA-N
MW483.45 g/mol
LogP4.16
Rot. Bonds9

About (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium

(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium (PubChem CID 59414120) has the molecular formula C23H32N5OY- and a molecular weight of 483.45 g/mol. Its IUPAC name is (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium.

Molecular Properties

Compound Name(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium
PubChem CID59414120
Molecular FormulaC23H32N5OY-
Molecular Weight483.45 g/mol
Exact Mass483.17
IUPAC Name(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium
SMILESC[CH-]NC(=O)[C@H](CC1CCCCC1)Nc1ccnc(N(C)Cc2ccccc2)n1.[Y]
InChIInChI=1S/C23H32N5O.Y/c1-3-24-22(29)20(16-18-10-6-4-7-11-18)26-21-14-15-25-23(27-21)28(2)17-19-12-8-5-9-13-19;/h3,5,8-9,12-15,18,20H,4,6-7,10-11,16-17H2,1-2H3,(H,24,29)(H,25,26,27);/q-1;/t20-;/m0./s1
InChIKeyXHHKPZSKHGMPOL-BDQAORGHSA-N
XLogP4.16
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-benzyl-4-N-cyclopentyl-2-N-methylpyrimidine-2,4-diamine
CID 112884136
2-N-benzyl-2-N-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112883165
2-cyclohexyl-2-[[2-(dimethylamino)pyrimidin-4-yl]amino]acetic acid
CID 64829261
2-N-benzyl-4-N-cyclopentyl-2-N,6-dimethylpyrimidine-2,4-diamine
CID 112909623
2-N-benzyl-4-N-(3,5-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 112891064
2-N-benzyl-2-N-methyl-4-N-[2-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine
CID 112891033
(2S)-3-cyclohexyl-N-(3-ethoxypropyl)-2-[[2-imidazol-1-yl-6-(2-phenylethyl)pyrimidin-4-yl]amino]propanamide
CID 58630544
2-[benzyl(methyl)amino]-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305096
2-[benzyl(methyl)amino]-N-cyclohexyl-6-methylpyrimidine-4-carboxamide
CID 109322795
3-cyclohexyl-2-[[6-[4-[(dimethylamino)methyl]imidazol-1-yl]-2-[ethyl(methyl)amino]pyrimidin-4-yl]amino]-N-[(4-isocyanophenyl)methyl]propanamide
CID 20814614
2-[benzyl(methyl)amino]-N,N-diethylpyrimidine-4-carboxamide
CID 109305008
[2-[benzyl(methyl)amino]pyrimidin-4-yl]-(4-methylpiperidin-1-yl)methanone
CID 109299151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium?
The IUPAC name of (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium (CID 59414120) is (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium.
What is the SMILES notation for (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium?
The canonical SMILES for (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium is C[CH-]NC(=O)[C@H](CC1CCCCC1)Nc1ccnc(N(C)Cc2ccccc2)n1.[Y].
What is the InChIKey of (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium?
The InChIKey is XHHKPZSKHGMPOL-BDQAORGHSA-N. The full InChI is InChI=1S/C23H32N5O.Y/c1-3-24-22(29)20(16-18-10-6-4-7-11-18)26-21-14-15-25-23(27-21)28(2)17-19-12-8-5-9-13-19;/h3,5,8-9,12-15,18,20H,4,6-7,10-11,16-17H2,1-2H3,(H,24,29)(H,25,26,27);/q-1;/t20-;/m0./s1.
What are the key properties of (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium?
(2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium has a molecular weight of 483.45 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[benzyl(methyl)amino]pyrimidin-4-yl]amino]-3-cyclohexyl-N-ethylpropanamide;yttrium is sourced from PubChem (CID 59414120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).