potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide

C16H15ClKN5O — CID 158547793

IUPACpotassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide
SMILESCOc1cc(CC#N)ccc1Cc1c(C)nc(N)nc1Cl.[C-]#N.[K+]
InChIInChI=1S/C15H15ClN4O.CN.K/c1-9-12(14(16)20-15(18)19-9)8-11-4-3-10(5-6-17)7-13(11)21-2;1-2;/h3-4,7H,5,8H2,1-2H3,(H2,18,19,20);;/q;-1;+1
InChIKeyKNHATYQXCOREHC-UHFFFAOYSA-N
MW367.88 g/mol
LogP-0.21
Rot. Bonds4

About potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide

potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide (PubChem CID 158547793) has the molecular formula C16H15ClKN5O and a molecular weight of 367.88 g/mol. Its IUPAC name is potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide.

Molecular Properties

Compound Namepotassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide
PubChem CID158547793
Molecular FormulaC16H15ClKN5O
Molecular Weight367.88 g/mol
Exact Mass367.06
IUPAC Namepotassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide
SMILESCOc1cc(CC#N)ccc1Cc1c(C)nc(N)nc1Cl.[C-]#N.[K+]
InChIInChI=1S/C15H15ClN4O.CN.K/c1-9-12(14(16)20-15(18)19-9)8-11-4-3-10(5-6-17)7-13(11)21-2;1-2;/h3-4,7H,5,8H2,1-2H3,(H2,18,19,20);;/q;-1;+1
InChIKeyKNHATYQXCOREHC-UHFFFAOYSA-N
XLogP-0.21
TPSA108.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.88
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide?
The IUPAC name of potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide (CID 158547793) is potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide.
What is the SMILES notation for potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide?
The canonical SMILES for potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide is COc1cc(CC#N)ccc1Cc1c(C)nc(N)nc1Cl.[C-]#N.[K+].
What is the InChIKey of potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide?
The InChIKey is KNHATYQXCOREHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O.CN.K/c1-9-12(14(16)20-15(18)19-9)8-11-4-3-10(5-6-17)7-13(11)21-2;1-2;/h3-4,7H,5,8H2,1-2H3,(H2,18,19,20);;/q;-1;+1.
What are the key properties of potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide?
potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide has a molecular weight of 367.88 g/mol, XLogP of -0.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;2-[4-[(2-amino-4-chloro-6-methylpyrimidin-5-yl)methyl]-3-methoxyphenyl]acetonitrile;cyanide is sourced from PubChem (CID 158547793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).