5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

C13H21BrN4O2 — CID 137011848

IUPAC5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(CC2CN(C)CCN2C)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-20-3)12(14)13(19)16-11/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyWTJAZGDSDMBFAY-UHFFFAOYSA-N
MW345.24 g/mol
LogP0.47
Rot. Bonds4

About 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (PubChem CID 137011848) has the molecular formula C13H21BrN4O2 and a molecular weight of 345.24 g/mol. Its IUPAC name is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
PubChem CID137011848
Molecular FormulaC13H21BrN4O2
Molecular Weight345.24 g/mol
Exact Mass344.08
IUPAC Name5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
SMILESCOCc1nc(CC2CN(C)CCN2C)[nH]c(=O)c1Br
InChIInChI=1S/C13H21BrN4O2/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-20-3)12(14)13(19)16-11/h9H,4-8H2,1-3H3,(H,15,16,19)
InChIKeyWTJAZGDSDMBFAY-UHFFFAOYSA-N
XLogP0.47
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.24
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propyl-1H-pyrimidin-6-one
CID 137011840
5-bromo-4-cyclopropyl-2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-pyrimidin-6-one
CID 137011850
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480675
5-bromo-4-chloro-2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)pyrimidine
CID 115414517
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,6,7,8-tetrahydro-3H-pyrido[2,3-d]pyrimidin-4-one
CID 137011861
2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-methyl-5-propan-2-yl-1H-pyrimidine-4-thione
CID 106478000
2-[(1,4-dimethylpiperazin-2-yl)methyl]-5,7-dihydro-1H-thieno[3,4-d]pyrimidine-4-thione
CID 106481707
[2-[(1,4-dimethylpiperazin-2-yl)methyl]-1H-imidazol-5-yl]methanamine
CID 115415878
2-[[5-(chloromethyl)-1H-imidazol-2-yl]methyl]-1,4-dimethylpiperazine
CID 115415877
[2-[(1,4-dimethylpiperazin-2-yl)methyl]-6-(methoxymethyl)pyrimidin-4-yl]hydrazine
CID 115415806
5-bromo-2-(2-bromo-5-methoxyphenyl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136774563
5-bromo-2-(2-ethylpyrazol-3-yl)-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 137005380

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one (CID 137011848) is 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is COCc1nc(CC2CN(C)CCN2C)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is WTJAZGDSDMBFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O2/c1-17-4-5-18(2)9(7-17)6-11-15-10(8-20-3)12(14)13(19)16-11/h9H,4-8H2,1-3H3,(H,15,16,19).
What are the key properties of 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one?
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 345.24 g/mol, XLogP of 0.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-(methoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137011848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).