5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

C9H13BrN4O — CID 136734045

IUPAC5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCNC1
InChIInChI=1S/C9H13BrN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyHVZCUOONRHCUTL-UHFFFAOYSA-N
MW273.13 g/mol
LogP0.70
Rot. Bonds2

About 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136734045) has the molecular formula C9H13BrN4O and a molecular weight of 273.13 g/mol. Its IUPAC name is 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
PubChem CID136734045
Molecular FormulaC9H13BrN4O
Molecular Weight273.13 g/mol
Exact Mass272.03
IUPAC Name5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
SMILESCC1(Nc2nc[nH]c(=O)c2Br)CCNC1
InChIInChI=1S/C9H13BrN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15)
InChIKeyHVZCUOONRHCUTL-UHFFFAOYSA-N
XLogP0.70
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.13
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
5-bromo-4-[(5-oxopyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136680000
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-amino-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734042
5-chloro-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734044
5-iodo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734047
4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734049
4-[(1-amino-3-methylpentan-3-yl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136757203
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[butyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781010
5-bromo-4-[2-methylpropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781020

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one (CID 136734045) is 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is CC1(Nc2nc[nH]c(=O)c2Br)CCNC1.
What is the InChIKey of 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is HVZCUOONRHCUTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN4O/c1-9(2-3-11-4-9)14-7-6(10)8(15)13-5-12-7/h5,11H,2-4H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 273.13 g/mol, XLogP of 0.70, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136734045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).