6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine

C13H18ClN3O — CID 114161658

IUPAC6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CCC)Nc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C13H18ClN3O/c1-4-7-10(5-2)15-12-8-11(14)16-13(17-12)9-18-6-3/h2,8,10H,4,6-7,9H2,1,3H3,(H,15,16,17)
InChIKeyASYTZIWWYPWMSJ-UHFFFAOYSA-N
MW267.76 g/mol
LogP2.88
Rot. Bonds7

About 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine

6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine (PubChem CID 114161658) has the molecular formula C13H18ClN3O and a molecular weight of 267.76 g/mol. Its IUPAC name is 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine.

Molecular Properties

Compound Name6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine
PubChem CID114161658
Molecular FormulaC13H18ClN3O
Molecular Weight267.76 g/mol
Exact Mass267.11
IUPAC Name6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine
SMILESC#CC(CCC)Nc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C13H18ClN3O/c1-4-7-10(5-2)15-12-8-11(14)16-13(17-12)9-18-6-3/h2,8,10H,4,6-7,9H2,1,3H3,(H,15,16,17)
InChIKeyASYTZIWWYPWMSJ-UHFFFAOYSA-N
XLogP2.88
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
CID 106196464
6-chloro-2-(ethoxymethyl)-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 114131045
2-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-4-methoxybutan-1-ol
CID 114211195
4-but-3-yn-2-yloxy-6-chloro-2-(ethoxymethyl)pyrimidine
CID 106794787
6-chloro-2-(ethoxymethyl)-N-(2-propan-2-yloxyethyl)pyrimidin-4-amine
CID 113450725
4-N-hex-1-yn-3-yl-6-methoxypyrimidine-2,4-diamine
CID 106233119
2-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-N-ethyl-N-methylpropanamide
CID 103112929
6-chloro-2-(ethoxymethyl)-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 113400806
6-chloro-N-pent-1-yn-3-yl-2-propan-2-ylpyrimidin-4-amine
CID 106232756
N-[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]-N',N'-diethylethane-1,2-diamine
CID 113400798
6-chloro-N-cycloheptyl-2-(ethoxymethyl)pyrimidin-4-amine
CID 113400811
6-chloro-2-(ethoxymethyl)-N-[(1-propan-2-ylcyclopropyl)methyl]pyrimidin-4-amine
CID 114114416

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine?
The IUPAC name of 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine (CID 114161658) is 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine.
What is the SMILES notation for 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine?
The canonical SMILES for 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine is C#CC(CCC)Nc1cc(Cl)nc(COCC)n1.
What is the InChIKey of 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine?
The InChIKey is ASYTZIWWYPWMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O/c1-4-7-10(5-2)15-12-8-11(14)16-13(17-12)9-18-6-3/h2,8,10H,4,6-7,9H2,1,3H3,(H,15,16,17).
What are the key properties of 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine?
6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine has a molecular weight of 267.76 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine is sourced from PubChem (CID 114161658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).