4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium

C23H22Cl2N3O2Y- — CID 58464544

IUPAC4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium
SMILESCCc1c[c-]c(-c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2C)cc1.[Y]
InChIInChI=1S/C23H22Cl2N3O2.Y/c1-4-16-5-7-17(8-6-16)19-14(2)11-18(12-15(19)3)28(9-10-29)23(30)20-21(24)26-13-27-22(20)25;/h5-7,11-13,29H,4,9-10H2,1-3H3;/q-1;
InChIKeyRBGVORDBNYMANE-UHFFFAOYSA-N
MW532.26 g/mol
LogP5.07
Rot. Bonds6

About 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium

4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium (PubChem CID 58464544) has the molecular formula C23H22Cl2N3O2Y- and a molecular weight of 532.26 g/mol. Its IUPAC name is 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium.

Molecular Properties

Compound Name4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium
PubChem CID58464544
Molecular FormulaC23H22Cl2N3O2Y-
Molecular Weight532.26 g/mol
Exact Mass531.02
IUPAC Name4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium
SMILESCCc1c[c-]c(-c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2C)cc1.[Y]
InChIInChI=1S/C23H22Cl2N3O2.Y/c1-4-16-5-7-17(8-6-16)19-14(2)11-18(12-15(19)3)28(9-10-29)23(30)20-21(24)26-13-27-22(20)25;/h5-7,11-13,29H,4,9-10H2,1-3H3;/q-1;
InChIKeyRBGVORDBNYMANE-UHFFFAOYSA-N
XLogP5.07
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.26
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium?
The IUPAC name of 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium (CID 58464544) is 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium.
What is the SMILES notation for 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium?
The canonical SMILES for 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium is CCc1c[c-]c(-c2c(C)cc(N(CCO)C(=O)c3c(Cl)ncnc3Cl)cc2C)cc1.[Y].
What is the InChIKey of 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium?
The InChIKey is RBGVORDBNYMANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N3O2.Y/c1-4-16-5-7-17(8-6-16)19-14(2)11-18(12-15(19)3)28(9-10-29)23(30)20-21(24)26-13-27-22(20)25;/h5-7,11-13,29H,4,9-10H2,1-3H3;/q-1;.
What are the key properties of 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium?
4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium has a molecular weight of 532.26 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[4-(4-ethylbenzene-6-id-1-yl)-3,5-dimethylphenyl]-N-(2-hydroxyethyl)pyrimidine-5-carboxamide;yttrium is sourced from PubChem (CID 58464544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).