5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one

C12H17BrN4O — CID 136956155

IUPAC5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(C3CC3)C2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)14-5-8-3-4-17(6-8)9-1-2-9/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyMUPWRZATOPANDR-UHFFFAOYSA-N
MW313.20 g/mol
LogP1.43
Rot. Bonds4

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

5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (PubChem CID 136956155) has the molecular formula C12H17BrN4O and a molecular weight of 313.20 g/mol. Its IUPAC name is 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
PubChem CID136956155
Molecular FormulaC12H17BrN4O
Molecular Weight313.20 g/mol
Exact Mass312.06
IUPAC Name5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(NCC2CCN(C3CC3)C2)c1Br
InChIInChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)14-5-8-3-4-17(6-8)9-1-2-9/h7-9H,1-6H2,(H2,14,15,16,18)
InChIKeyMUPWRZATOPANDR-UHFFFAOYSA-N
XLogP1.43
TPSA61.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.20
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methylamino]-1H-pyrimidin-6-one
CID 136956172
5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
4-(3-amino-4-methylpyrrolidin-1-yl)-5-bromo-1H-pyrimidin-6-one
CID 136677206
5-bromo-4-[(3-methylpyrrolidin-3-yl)amino]-1H-pyrimidin-6-one
CID 136734045
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
5-bromo-4-[cyclopropylmethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781001
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
1-(5-bromo-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 136794216
4-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-5-bromo-1H-pyrimidin-6-one
CID 136794228
5-bromo-4-[cyclopropyl(piperidin-3-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136805357
4-[3-aminopropyl(cyclobutyl)amino]-5-bromo-1H-pyrimidin-6-one
CID 136827335

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one (CID 136956155) is 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is O=c1[nH]cnc(NCC2CCN(C3CC3)C2)c1Br.
What is the InChIKey of 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
The InChIKey is MUPWRZATOPANDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O/c13-10-11(15-7-16-12(10)18)14-5-8-3-4-17(6-8)9-1-2-9/h7-9H,1-6H2,(H2,14,15,16,18).
What are the key properties of 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one?
5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one has a molecular weight of 313.20 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[(1-cyclopropylpyrrolidin-3-yl)methylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136956155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).