N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine

C14H23N3O — CID 116903436

IUPACN-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine
SMILESCCC(CNC)c1nccc(C2CCOCC2)n1
InChIInChI=1S/C14H23N3O/c1-3-11(10-15-2)14-16-7-4-13(17-14)12-5-8-18-9-6-12/h4,7,11-12,15H,3,5-6,8-10H2,1-2H3
InChIKeyKPGJKODFUKXZJC-UHFFFAOYSA-N
MW249.36 g/mol
LogP2.08
Rot. Bonds5

About N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine

N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine (PubChem CID 116903436) has the molecular formula C14H23N3O and a molecular weight of 249.36 g/mol. Its IUPAC name is N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine
PubChem CID116903436
Molecular FormulaC14H23N3O
Molecular Weight249.36 g/mol
Exact Mass249.18
IUPAC NameN-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine
SMILESCCC(CNC)c1nccc(C2CCOCC2)n1
InChIInChI=1S/C14H23N3O/c1-3-11(10-15-2)14-16-7-4-13(17-14)12-5-8-18-9-6-12/h4,7,11-12,15H,3,5-6,8-10H2,1-2H3
InChIKeyKPGJKODFUKXZJC-UHFFFAOYSA-N
XLogP2.08
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.36
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine?
The IUPAC name of N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine (CID 116903436) is N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine.
What is the SMILES notation for N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine?
The canonical SMILES for N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine is CCC(CNC)c1nccc(C2CCOCC2)n1.
What is the InChIKey of N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine?
The InChIKey is KPGJKODFUKXZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O/c1-3-11(10-15-2)14-16-7-4-13(17-14)12-5-8-18-9-6-12/h4,7,11-12,15H,3,5-6,8-10H2,1-2H3.
What are the key properties of N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine?
N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine has a molecular weight of 249.36 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-[4-(oxan-4-yl)pyrimidin-2-yl]butan-1-amine is sourced from PubChem (CID 116903436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).