5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

C12H19BrN4O2 — CID 136781030

IUPAC5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCOCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-6-5-17(7-9-3-2-4-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyFUPXGTNBOCVQHZ-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.74
Rot. Bonds6

About 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one

5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136781030) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
PubChem CID136781030
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
SMILESCOCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C12H19BrN4O2/c1-19-6-5-17(7-9-3-2-4-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18)
InChIKeyFUPXGTNBOCVQHZ-UHFFFAOYSA-N
XLogP0.74
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
5-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731504
5-methoxy-4-[(1-methylpyrrolidin-2-yl)methylamino]-1H-pyrimidin-6-one
CID 136731507
5-bromo-4-[methyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780969
5-methoxy-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780973
5-bromo-4-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780976
4-[ethyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136780980
5-methoxy-4-[propyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136780988
4-[butyl(pyrrolidin-2-ylmethyl)amino]-5-methoxy-1H-pyrimidin-6-one
CID 136781005
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
5-methoxy-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136781025

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one (CID 136781030) is 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is COCCN(CC1CCCN1)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is FUPXGTNBOCVQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-19-6-5-17(7-9-3-2-4-14-9)11-10(13)12(18)16-8-15-11/h8-9,14H,2-7H2,1H3,(H,15,16,18).
What are the key properties of 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 331.21 g/mol, XLogP of 0.74, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[2-methoxyethyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136781030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).