5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one

C11H16BrN3O2 — CID 136764990

IUPAC5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCC2CC2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-4-1-5-17-6-8-2-3-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyJSYKWQQQHFXGIJ-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.76
Rot. Bonds7

About 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one

5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one (PubChem CID 136764990) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
PubChem CID136764990
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCCCOCC2CC2)c1Br
InChIInChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-4-1-5-17-6-8-2-3-8/h7-8H,1-6H2,(H2,13,14,15,16)
InChIKeyJSYKWQQQHFXGIJ-UHFFFAOYSA-N
XLogP1.76
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(cyclopropylmethoxy)propylamino]-5-iodo-1H-pyrimidin-6-one
CID 136689230
4-[3-(2-aminoethoxy)propylamino]-5-bromo-1H-pyrimidin-6-one
CID 136730543
5-bromo-4-[3-(2-methylpropoxy)propylamino]-1H-pyrimidin-6-one
CID 136764962
5-bromo-4-[2-(cyclopropylmethoxy)ethylamino]-1H-pyrimidin-6-one
CID 136764981
4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764989
5-chloro-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one
CID 136764996
5-bromo-4-[(1-ethoxy-3-methylbutan-2-yl)amino]-1H-pyrimidin-6-one
CID 136824076
5-bromo-4-(4-propan-2-yloxybutylamino)-1H-pyrimidin-6-one
CID 136883384
5-bromo-4-(cyclopropylmethylamino)-1H-pyrimidin-6-one
CID 136955917
5-bromo-4-(3-ethoxypropylamino)-1H-pyrimidin-6-one
CID 136956015
5-bromo-4-(3-methoxypropylamino)-1H-pyrimidin-6-one
CID 136956034
5-bromo-4-(oxolan-3-ylmethylamino)-1H-pyrimidin-6-one
CID 136956268

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one (CID 136764990) is 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCCCOCC2CC2)c1Br.
What is the InChIKey of 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one?
The InChIKey is JSYKWQQQHFXGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c12-9-10(14-7-15-11(9)16)13-4-1-5-17-6-8-2-3-8/h7-8H,1-6H2,(H2,13,14,15,16).
What are the key properties of 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one?
5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one has a molecular weight of 302.17 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[3-(cyclopropylmethoxy)propylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136764990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).