5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine

C16H18N4 — CID 158129140

IUPAC5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine
SMILESC#Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1
InChIInChI=1S/C16H18N4/c1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17/h1,7-10H,6H2,2-4H3,(H2,17,18,20)
InChIKeyPKTKHSZXHZYNBJ-UHFFFAOYSA-N
MW266.35 g/mol
LogP2.46
Rot. Bonds3

About 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine

5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine (PubChem CID 158129140) has the molecular formula C16H18N4 and a molecular weight of 266.35 g/mol. Its IUPAC name is 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine.

Molecular Properties

Compound Name5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine
PubChem CID158129140
Molecular FormulaC16H18N4
Molecular Weight266.35 g/mol
Exact Mass266.15
IUPAC Name5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine
SMILESC#Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1
InChIInChI=1S/C16H18N4/c1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17/h1,7-10H,6H2,2-4H3,(H2,17,18,20)
InChIKeyPKTKHSZXHZYNBJ-UHFFFAOYSA-N
XLogP2.46
TPSA64.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine?
The IUPAC name of 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine (CID 158129140) is 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine.
What is the SMILES notation for 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine?
The canonical SMILES for 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine is C#Cc1cc(Cc2cnc(C)nc2N)c(C(C)C)cn1.
What is the InChIKey of 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine?
The InChIKey is PKTKHSZXHZYNBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4/c1-5-14-7-12(15(9-19-14)10(2)3)6-13-8-18-11(4)20-16(13)17/h1,7-10H,6H2,2-4H3,(H2,17,18,20).
What are the key properties of 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine?
5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine has a molecular weight of 266.35 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-ethynyl-5-propan-2-yl-4-pyridinyl)methyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 158129140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).