6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine

C11H14ClN3O — CID 106232820

IUPAC6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine
SMILESC#CC(CCC)Nc1ncnc(Cl)c1OC
InChIInChI=1S/C11H14ClN3O/c1-4-6-8(5-2)15-11-9(16-3)10(12)13-7-14-11/h2,7-8H,4,6H2,1,3H3,(H,13,14,15)
InChIKeyQRQIEVFYNHTHJJ-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.35
Rot. Bonds5

About 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine

6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine (PubChem CID 106232820) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine
PubChem CID106232820
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC Name6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine
SMILESC#CC(CCC)Nc1ncnc(Cl)c1OC
InChIInChI=1S/C11H14ClN3O/c1-4-6-8(5-2)15-11-9(16-3)10(12)13-7-14-11/h2,7-8H,4,6H2,1,3H3,(H,13,14,15)
InChIKeyQRQIEVFYNHTHJJ-UHFFFAOYSA-N
XLogP2.35
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-hex-1-yn-3-yl-6-methoxypyrimidin-4-amine
CID 106231578
2-chloro-N-hex-1-yn-3-yl-5-methylpyrimidin-4-amine
CID 106232841
6-chloro-N-(2-ethylhexyl)-5-methoxypyrimidin-4-amine
CID 107817622
2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106194135
6-chloro-5-methoxy-N-(3-methylpentan-3-yl)pyrimidin-4-amine
CID 106330892
N-hex-1-yn-3-ylthieno[3,2-c]pyridin-4-amine
CID 106231740
1-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-2-methylpentan-2-ol
CID 106293481
3,5-dibromo-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231623
5-chloro-N-hex-1-yn-3-ylpyridin-2-amine
CID 106231577
5-chloro-6-(hex-1-yn-3-ylamino)pyridine-3-carboxylic acid
CID 106231009
4,6-dichloro-5-methoxypyrimidine;ethane
CID 144589632
6-chloro-N-(2-ethoxy-2-methylpropyl)-5-methoxypyrimidin-4-amine
CID 114943689

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine?
The IUPAC name of 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine (CID 106232820) is 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine.
What is the SMILES notation for 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine?
The canonical SMILES for 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine is C#CC(CCC)Nc1ncnc(Cl)c1OC.
What is the InChIKey of 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine?
The InChIKey is QRQIEVFYNHTHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-4-6-8(5-2)15-11-9(16-3)10(12)13-7-14-11/h2,7-8H,4,6H2,1,3H3,(H,13,14,15).
What are the key properties of 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine?
6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine has a molecular weight of 239.71 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-hex-1-yn-3-yl-5-methoxypyrimidin-4-amine is sourced from PubChem (CID 106232820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).