(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

C17H23ClN4O — CID 118420260

IUPAC(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-11(2)8-17(4,19)10-23-16-14(18)7-13(9-21-16)15-5-6-20-12(3)22-15/h5-7,9,11H,8,10,19H2,1-4H3/t17-/m0/s1
InChIKeyASPJNLYWGAKLTB-KRWDZBQOSA-N
MW334.85 g/mol
LogP3.64
Rot. Bonds6

About (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine

(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420260) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118420260
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC Name(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n1
InChIInChI=1S/C17H23ClN4O/c1-11(2)8-17(4,19)10-23-16-14(18)7-13(9-21-16)15-5-6-20-12(3)22-15/h5-7,9,11H,8,10,19H2,1-4H3/t17-/m0/s1
InChIKeyASPJNLYWGAKLTB-KRWDZBQOSA-N
XLogP3.64
TPSA73.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118420260) is (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(Cl)c2)n1.
What is the InChIKey of (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is ASPJNLYWGAKLTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-11(2)8-17(4,19)10-23-16-14(18)7-13(9-21-16)15-5-6-20-12(3)22-15/h5-7,9,11H,8,10,19H2,1-4H3/t17-/m0/s1.
What are the key properties of (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 334.85 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-chloro-5-(2-methylpyrimidin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).