sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide

C16H14ClN4NaO — CID 23720657

IUPACsodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide
SMILESCc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.[Na+].[OH-]
InChIInChI=1S/C16H13ClN4.Na.H2O/c1-11-3-2-4-13(9-11)20-16-19-8-6-14(21-16)12-5-7-18-15(17)10-12;;/h2-10H,1H3,(H,19,20,21);;1H2/q;+1;/p-1
InChIKeyGDKLHERQDUYCEK-UHFFFAOYSA-M
MW336.76 g/mol
LogP1.07
Rot. Bonds3

About sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide

sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide (PubChem CID 23720657) has the molecular formula C16H14ClN4NaO and a molecular weight of 336.76 g/mol. Its IUPAC name is sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide.

Molecular Properties

Compound Namesodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide
PubChem CID23720657
Molecular FormulaC16H14ClN4NaO
Molecular Weight336.76 g/mol
Exact Mass336.08
IUPAC Namesodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide
SMILESCc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.[Na+].[OH-]
InChIInChI=1S/C16H13ClN4.Na.H2O/c1-11-3-2-4-13(9-11)20-16-19-8-6-14(21-16)12-5-7-18-15(17)10-12;;/h2-10H,1H3,(H,19,20,21);;1H2/q;+1;/p-1
InChIKeyGDKLHERQDUYCEK-UHFFFAOYSA-M
XLogP1.07
TPSA80.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.76
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
4-[2-(3-methylanilino)pyrimidin-4-yl]-1H-pyridin-2-one
CID 170970812
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
propan-2-yl 3-[[4-(2-chloro-4-pyridinyl)pyrimidin-2-yl]amino]benzoate
CID 19711154
4-methyl-N-(3-methylphenyl)pyrimidin-2-amine
CID 12817737
4-(5-aminothiophen-2-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 59468418
N-(3-chlorophenyl)-4-(2-ethyl-4-pyridinyl)pyrimidin-2-amine
CID 67364353
1-[4-[2-(3-chloroanilino)pyrimidin-4-yl]-2-pyridinyl]ethanone
CID 67365361
4-N-(3,4-dichlorophenyl)-2-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 112901934
4-[2-(aminomethyl)-4-pyridinyl]-N-(3-chlorophenyl)pyrimidin-2-amine
CID 67365498
4-(1H-indol-3-yl)-N-(3-methylphenyl)pyrimidin-2-amine
CID 15653057
3-N-[4-(3-aminophenyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 11492825

Frequently Asked Questions

What is the IUPAC name of sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide?
The IUPAC name of sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide (CID 23720657) is sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide.
What is the SMILES notation for sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide?
The canonical SMILES for sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide is Cc1cccc(Nc2nccc(-c3ccnc(Cl)c3)n2)c1.[Na+].[OH-].
What is the InChIKey of sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide?
The InChIKey is GDKLHERQDUYCEK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H13ClN4.Na.H2O/c1-11-3-2-4-13(9-11)20-16-19-8-6-14(21-16)12-5-7-18-15(17)10-12;;/h2-10H,1H3,(H,19,20,21);;1H2/q;+1;/p-1.
What are the key properties of sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide?
sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide has a molecular weight of 336.76 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;4-(2-chloro-4-pyridinyl)-N-(3-methylphenyl)pyrimidin-2-amine;hydroxide is sourced from PubChem (CID 23720657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).