(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

C12H17N5O2 — CID 124756260

IUPAC(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOCc1nc(CN(C)[C@@H](C)c2ccncn2)no1
InChIInChI=1S/C12H17N5O2/c1-9(10-4-5-13-8-14-10)17(2)6-11-15-12(7-18-3)19-16-11/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeySHOVNJZCKDCERU-VIFPVBQESA-N
MW263.30 g/mol
LogP1.20
Rot. Bonds6

About (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine

(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (PubChem CID 124756260) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
PubChem CID124756260
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine
SMILESCOCc1nc(CN(C)[C@@H](C)c2ccncn2)no1
InChIInChI=1S/C12H17N5O2/c1-9(10-4-5-13-8-14-10)17(2)6-11-15-12(7-18-3)19-16-11/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1
InChIKeySHOVNJZCKDCERU-VIFPVBQESA-N
XLogP1.20
TPSA77.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The IUPAC name of (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine (CID 124756260) is (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The canonical SMILES for (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is COCc1nc(CN(C)[C@@H](C)c2ccncn2)no1.
What is the InChIKey of (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
The InChIKey is SHOVNJZCKDCERU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H17N5O2/c1-9(10-4-5-13-8-14-10)17(2)6-11-15-12(7-18-3)19-16-11/h4-5,8-9H,6-7H2,1-3H3/t9-/m0/s1.
What are the key properties of (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine?
(1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine has a molecular weight of 263.30 g/mol, XLogP of 1.20, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl]-N-methyl-1-pyrimidin-4-ylethanamine is sourced from PubChem (CID 124756260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).