N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine

C13H15BrN4O2 — CID 136563460

IUPACN-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine
SMILESCN(Cc1ncc(Br)cn1)Cc1noc2c1COCC2
InChIInChI=1S/C13H15BrN4O2/c1-18(7-13-15-4-9(14)5-16-13)6-11-10-8-19-3-2-12(10)20-17-11/h4-5H,2-3,6-8H2,1H3
InChIKeyKSKAEUPVZGDGHB-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.93
Rot. Bonds4

About N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine

N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine (PubChem CID 136563460) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine
PubChem CID136563460
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine
SMILESCN(Cc1ncc(Br)cn1)Cc1noc2c1COCC2
InChIInChI=1S/C13H15BrN4O2/c1-18(7-13-15-4-9(14)5-16-13)6-11-10-8-19-3-2-12(10)20-17-11/h4-5H,2-3,6-8H2,1H3
InChIKeyKSKAEUPVZGDGHB-UHFFFAOYSA-N
XLogP1.93
TPSA64.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine?
The IUPAC name of N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine (CID 136563460) is N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine.
What is the SMILES notation for N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine?
The canonical SMILES for N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine is CN(Cc1ncc(Br)cn1)Cc1noc2c1COCC2.
What is the InChIKey of N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine?
The InChIKey is KSKAEUPVZGDGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-18(7-13-15-4-9(14)5-16-13)6-11-10-8-19-3-2-12(10)20-17-11/h4-5H,2-3,6-8H2,1H3.
What are the key properties of N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine?
N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine has a molecular weight of 339.19 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromopyrimidin-2-yl)methyl]-1-(6,7-dihydro-4H-pyrano[3,4-d][1,2]oxazol-3-yl)-N-methylmethanamine is sourced from PubChem (CID 136563460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).