5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one

C12H20BrN3O — CID 66308198

IUPAC5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCNC(C)C
InChIInChI=1S/C12H20BrN3O/c1-9(2)14-6-4-5-7-16-10(3)15-8-11(13)12(16)17/h8-9,14H,4-7H2,1-3H3
InChIKeyIXCCFUDATMEZIG-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.09
Rot. Bonds6

About 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one

5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one (PubChem CID 66308198) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
PubChem CID66308198
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCCCNC(C)C
InChIInChI=1S/C12H20BrN3O/c1-9(2)14-6-4-5-7-16-10(3)15-8-11(13)12(16)17/h8-9,14H,4-7H2,1-3H3
InChIKeyIXCCFUDATMEZIG-UHFFFAOYSA-N
XLogP2.09
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one (CID 66308198) is 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCCCNC(C)C.
What is the InChIKey of 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one?
The InChIKey is IXCCFUDATMEZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-9(2)14-6-4-5-7-16-10(3)15-8-11(13)12(16)17/h8-9,14H,4-7H2,1-3H3.
What are the key properties of 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one is sourced from PubChem (CID 66308198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).