5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione

C14H21BrN4O2 — CID 102591549

IUPAC5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(NC2=NCCCCC2)c(Br)c(=O)[nH]c1=O
InChIInChI=1S/C14H21BrN4O2/c1-9(2)8-19-12(11(15)13(20)18-14(19)21)17-10-6-4-3-5-7-16-10/h9H,3-8H2,1-2H3,(H,16,17)(H,18,20,21)
InChIKeySUSGEDLQVLOQMJ-UHFFFAOYSA-N
MW357.25 g/mol
LogP2.34
Rot. Bonds3

About 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione

5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione (PubChem CID 102591549) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
PubChem CID102591549
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
SMILESCC(C)Cn1c(NC2=NCCCCC2)c(Br)c(=O)[nH]c1=O
InChIInChI=1S/C14H21BrN4O2/c1-9(2)8-19-12(11(15)13(20)18-14(19)21)17-10-6-4-3-5-7-16-10/h9H,3-8H2,1-2H3,(H,16,17)(H,18,20,21)
InChIKeySUSGEDLQVLOQMJ-UHFFFAOYSA-N
XLogP2.34
TPSA79.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-dimethyl-6-[(3,4,5,6-tetrahydro-2H-azepin-7-yl)amino]-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 16227797
5-bromo-1,3-dimethyl-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
CID 17551001
5-Bromo-6-(2,3,4,5,6,7-hexahydroazocin-8-ylamino)-1,3-dimethylpyrimidine-2,4-dione
CID 71469426
1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione
CID 102591546
5-bromo-6-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-methyl-1-(2-methylpropyl)pyrimidine-2,4-dione
CID 102591547

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione?
The IUPAC name of 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione (CID 102591549) is 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione.
What is the SMILES notation for 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione?
The canonical SMILES for 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione is CC(C)Cn1c(NC2=NCCCCC2)c(Br)c(=O)[nH]c1=O.
What is the InChIKey of 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione?
The InChIKey is SUSGEDLQVLOQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-9(2)8-19-12(11(15)13(20)18-14(19)21)17-10-6-4-3-5-7-16-10/h9H,3-8H2,1-2H3,(H,16,17)(H,18,20,21).
What are the key properties of 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione?
5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione has a molecular weight of 357.25 g/mol, XLogP of 2.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-(2-methylpropyl)-6-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)pyrimidine-2,4-dione is sourced from PubChem (CID 102591549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).