5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one

C12H20BrN3O — CID 66310472

IUPAC5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one
SMILESCc1ncn(CC(C)CNC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O/c1-8(2)14-5-9(3)6-16-7-15-10(4)11(13)12(16)17/h7-9,14H,5-6H2,1-4H3
InChIKeyROAAYCJNKFYKIW-UHFFFAOYSA-N
MW302.22 g/mol
LogP1.95
Rot. Bonds5

About 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one

5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one (PubChem CID 66310472) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one
PubChem CID66310472
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one
SMILESCc1ncn(CC(C)CNC(C)C)c(=O)c1Br
InChIInChI=1S/C12H20BrN3O/c1-8(2)14-5-9(3)6-16-7-15-10(4)11(13)12(16)17/h7-9,14H,5-6H2,1-4H3
InChIKeyROAAYCJNKFYKIW-UHFFFAOYSA-N
XLogP1.95
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one (CID 66310472) is 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one is Cc1ncn(CC(C)CNC(C)C)c(=O)c1Br.
What is the InChIKey of 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one?
The InChIKey is ROAAYCJNKFYKIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-8(2)14-5-9(3)6-16-7-15-10(4)11(13)12(16)17/h7-9,14H,5-6H2,1-4H3.
What are the key properties of 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one?
5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one has a molecular weight of 302.22 g/mol, XLogP of 1.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-methyl-3-[2-methyl-3-(propan-2-ylamino)propyl]pyrimidin-4-one is sourced from PubChem (CID 66310472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).