N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine

C11H14ClN3O — CID 106196464

IUPACN-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
SMILESC#CC(C)Nc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C11H14ClN3O/c1-4-8(3)13-10-6-9(12)14-11(15-10)7-16-5-2/h1,6,8H,5,7H2,2-3H3,(H,13,14,15)
InChIKeyRMUMKGKRTWDXAQ-UHFFFAOYSA-N
MW239.71 g/mol
LogP2.10
Rot. Bonds5

About N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine

N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine (PubChem CID 106196464) has the molecular formula C11H14ClN3O and a molecular weight of 239.71 g/mol. Its IUPAC name is N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine.

Molecular Properties

Compound NameN-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
PubChem CID106196464
Molecular FormulaC11H14ClN3O
Molecular Weight239.71 g/mol
Exact Mass239.08
IUPAC NameN-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine
SMILESC#CC(C)Nc1cc(Cl)nc(COCC)n1
InChIInChI=1S/C11H14ClN3O/c1-4-8(3)13-10-6-9(12)14-11(15-10)7-16-5-2/h1,6,8H,5,7H2,2-3H3,(H,13,14,15)
InChIKeyRMUMKGKRTWDXAQ-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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

6-chloro-2-(ethoxymethyl)-N-hex-1-yn-3-ylpyrimidin-4-amine
CID 114161658
6-chloro-2-(ethoxymethyl)-N-(4,4,4-trifluorobutan-2-yl)pyrimidin-4-amine
CID 114131045
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
2-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-N-ethyl-N-methylpropanamide
CID 103112929
2-[[6-chloro-2-(ethoxymethyl)pyrimidin-4-yl]amino]-4-methoxybutan-1-ol
CID 114211195
6-chloro-2-(ethoxymethyl)-N-[(1-propan-2-ylcyclopropyl)methyl]pyrimidin-4-amine
CID 114114416
6-chloro-2-(ethoxymethyl)-N-(3-ethoxypropyl)pyrimidin-4-amine
CID 113400806
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-methylcyclohexyl)pyrimidin-4-amine
CID 113400931
6-chloro-2-(ethoxymethyl)-N-[(E)-pent-3-enyl]pyrimidin-4-amine
CID 106195868

Frequently Asked Questions

What is the IUPAC name of N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The IUPAC name of N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine (CID 106196464) is N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine.
What is the SMILES notation for N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The canonical SMILES for N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine is C#CC(C)Nc1cc(Cl)nc(COCC)n1.
What is the InChIKey of N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
The InChIKey is RMUMKGKRTWDXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O/c1-4-8(3)13-10-6-9(12)14-11(15-10)7-16-5-2/h1,6,8H,5,7H2,2-3H3,(H,13,14,15).
What are the key properties of N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine?
N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine has a molecular weight of 239.71 g/mol, XLogP of 2.10, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-yn-2-yl-6-chloro-2-(ethoxymethyl)pyrimidin-4-amine is sourced from PubChem (CID 106196464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).