5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one

C12H20BrN3O — CID 136971093

IUPAC5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCCCCN(c1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O/c1-4-5-6-7-16(9(2)3)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyQPJKFDVOZUZPRK-UHFFFAOYSA-N
MW302.22 g/mol
LogP2.94
Rot. Bonds6

About 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one

5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 136971093) has the molecular formula C12H20BrN3O and a molecular weight of 302.22 g/mol. Its IUPAC name is 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID136971093
Molecular FormulaC12H20BrN3O
Molecular Weight302.22 g/mol
Exact Mass301.08
IUPAC Name5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one
SMILESCCCCCN(c1nc[nH]c(=O)c1Br)C(C)C
InChIInChI=1S/C12H20BrN3O/c1-4-5-6-7-16(9(2)3)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17)
InChIKeyQPJKFDVOZUZPRK-UHFFFAOYSA-N
XLogP2.94
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-bromo-4-[propan-2-yl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
CID 136971138
5-Bromo-6-methyl-3-[2-(pentylamino)ethyl]pyrimidin-4-one
CID 66308152
5-Bromo-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
CID 66308520
5-Bromo-6-methyl-3-[4-(propan-2-ylamino)butyl]pyrimidin-4-one
CID 66308566
5-Bromo-6-methyl-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one
CID 66310480
5-Bromo-3-[3-(cyclopentylamino)propyl]-6-methylpyrimidin-4-one
CID 66310481
5-Bromo-3-[2-(pentan-2-ylamino)ethyl]pyrimidin-4-one
CID 66310648
5-bromo-4-[cyclopropyl(pyrrolidin-2-ylmethyl)amino]-1H-pyrimidin-6-one
CID 136672453
4-(5-aminopentylamino)-5-bromo-1H-pyrimidin-6-one
CID 136689849
5-bromo-4-[cyclobutylmethyl(ethyl)amino]-1H-pyrimidin-6-one
CID 136716229
5-bromo-4-(2,4-dimethyl-1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136726419
5-bromo-4-(2,4-dimethylpiperazin-1-yl)-1H-pyrimidin-6-one
CID 136726429

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one (CID 136971093) is 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one is CCCCCN(c1nc[nH]c(=O)c1Br)C(C)C.
What is the InChIKey of 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is QPJKFDVOZUZPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrN3O/c1-4-5-6-7-16(9(2)3)11-10(13)12(17)15-8-14-11/h8-9H,4-7H2,1-3H3,(H,14,15,17).
What are the key properties of 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 302.22 g/mol, XLogP of 2.94, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[pentyl(propan-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136971093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).